太阳能电池材料缺陷的理论与计算研究

尹媛; 李玲; 尹万健

doi:10.7498/aps.69.20200656

摘要

缺陷调控是影响半导体太阳能电池光电转换效率的关键因素. 缺陷与掺杂直接决定半导体中载流子的类型、浓度、传输以及光生载流子的非辐射复合. 真实半导体中存在的缺陷种类繁多, 浓度各异, 使得缺陷, 特别是单个点缺陷性质的实验表征非常困难, 因而理论与计算在缺陷研究中起到了重要的作用. 本文首先介绍了基于第一性原理的缺陷计算方法, 然后以典型太阳能电池材料CdTe, Cu(In, Ga)Se₂, Cu₂ZnSnS(Se)₄和CH₃NH₃PbI₃为例, 详细介绍了如何从理论计算角度认识和调控太阳能电池材料的缺陷性质.

关键词:

Abstract

Defect control of semiconductors is critical to the photoelectric conversion efficiency of solar cells, because the defect and doping directly determine the carrier distribution, concentration, charge transfer and non-radiative recombination of photogenerated carriers. The defect types, structures and properties are complicated in the real semiconductors, which makes experimental characterization difficult, especially for the point defects. In this review, we firstly introduce the approaches of defect calculation based on the first-principles calculations, and take a series of typical solar cell materials for example, including CdTe, Cu(In/Ga)Se₂, Cu₂ZnSnS(Se)₄ and CH₃NH₃PbI₃. The elucidating of computations is also conducible to understanding and controlling the defect properties of solar cell materials in practical ways. The comparative study of these solar cell materials indicates that their efficiency bottlenecks are closely related to their defect properties. Unlike the traditional four-coordination semiconductor, the unique “defect tolerance” characteristic shown in the six-coordination perovskite materials enables the battery to have a high photoelectric conversion efficiency even when it is prepared not under harsh experimental conditions. Based on the first principles, the defect calculation plays an increasingly important role in understanding the material properties of solar cells and the bottleneck of device efficiency. At present, the calculation of defects based on the first principle mainly focuses on the formation energy and transition energy levels of defects. However, there is still a lack of researches on the dynamic behavior of carriers, especially on the non-radiative recombination of carriers, which directly affects the photoelectric conversion efficiency. Recently, with the improvement of computing power and the development of algorithms, it is possible to quantitatively calculate the electron-ion interaction, then quantitatively calculate the carriers captured by defect state. These methods have been used to study the defects of solar cells, especially perovskite solar cells. In this direction, how to combine these theoretical calculation results with experimental results to provide a more in-depth understanding of experimental results and further guide experiments in improving the efficiency of solar cells is worthy of further in-depth research.

Keywords:

作者及机构信息

1.
苏州大学能源学院, 能源与材料创新研究院, 苏州　215006

2.
宝鸡文理学院, 物理与光电技术学院, 宝鸡　721013

通信作者: 尹万健, wjyin@suda.edu.cn

基金项目: 国家自然科学基金(批准号: 11674237, 11974257, 51902005)和陕西省青年人才托举计划(批准号: 20180507)资助的课题

Authors and contacts

1.
Institute for Energy and Materials Innovation, Soochow University, Suzhou 215006, China

2.
Institute of Physics & Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721013, China

Corresponding author: Yin Wan-Jian, wjyin@suda.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11674237, 11974257, 51902005) and Young Talent Fund of University Association for Science and Technology in Shaanxi Province of China (Grant No. 20180507)

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参考文献

[1]	Neumark G F 1997 Mater. Sci. Eng. 21 3
[2]	Zhang S, Northrup J 1991 Phys. Rev. Lett. 67 2339 Google Scholar
[3]	Hine N D M, Frensch K, Foulkes W M C, Finnis M W 2009 Phys. Rev. B 79 024112 Google Scholar
[4]	Wei S H 2004 Comp. Mater. Sci. 30 337 Google Scholar
[5]	Zhang S B, Wei S H, Zunger A, Katayama-Yoshida H 1998 J. Appl. Phys. 57 9642
[6]	Wei S H, Zunger A 1998 Appl. Phys. Lett. 72 2011 Google Scholar
[7]	Yin W J, Tang H, Wei S H, Al-Jassim M M, Turner J, Yan Y 2010 Phys. Rev. B 82 045106 Google Scholar
[8]	Nishijima K, Ohtani B, Yan X, Kamai T A, Chiyoya T, Tsubota T, Murakami N, Ohno T 2007 Chem. Phys. 339 64 Google Scholar
[9]	Irie H, Watanabe Y, Hashimoto K 2003 Chem. Lett. 107 5483
[10]	Yin W J, Ma J, Wei S H, Aljassim M M, Yan Y 2012 Phys. Rev. B 86 045211 Google Scholar
[11]	Yin W J, Shi T, Yan Y 2014 Appl. Phys. Lett. 104 063903 Google Scholar
[12]	Yin W J, Shi T, Yan Y 2014 Adv. Mater. 26 4653 Google Scholar
[13]	Frost J M, Butler K T, Brivio F, Hendon C H, Schilfgaarde M V, Walsh A 2014 Nano Lett. 14 2584 Google Scholar
[14]	Yang D, Ming W, Shi H, Zhang L, Du M H 2016 Chem. Mater. 28 4349 Google Scholar
[15]	Mosconi E, Amat A, Nazeeruddin M K, Grätzel M, Angelis F D 2013 J. Mater. Chem. C 117 13902
[16]	Carvalho A, Tagantsev A K, Öberg S, Briddon P R, Setter N 2010 Phys. Rev. B 81 075215 Google Scholar
[17]	Lindstr M A, Mirbt S, Sanyal B, Klintenberg M 2016 J. Phys. D Appl. Phys. 49 035101 Google Scholar
[18]	Berding M A 1999 Phys. Rev. B 60 8943 Google Scholar
[19]	Wei S H, Zhang S B 2002 Phys. Rev. B 66
[20]	Chang Y C, James R B, Davenport J W 2006 Phys. Rev. B 73 035211 Google Scholar
[21]	Du M H, Takenaka H, Singh D J 2008 Phys. Rev. B 77 094122 Google Scholar
[22]	Du M H, Takenaka H, Singh D J 2008 J. Appl. Phys. 104 093521 Google Scholar
[23]	Lordi V 2013 J. Cryst. Growth 379 84 Google Scholar
[24]	Biswas K, Du M H 2012 New J. Phys. 14 063020 Google Scholar
[25]	Shepidchenko A, Sanyal B, Klintenberg M, Mirbt S 2015 Sci. Rep. 5 14509 Google Scholar
[26]	Emanuelsson P, Omling P, Meyer B K, Wienecke M, Schenk M 1993 Phys. Rev. B 47 15578 Google Scholar
[27]	Castaldini A, Cavallini A, Fraboni B, Fernandez P, Piqueras J 1998 J. Appl. Phys. 83 2121 Google Scholar
[28]	Szeles C, Shan Y, Lynn K G, Moodenbaugh A, Eissler E E 1997 Phys. Rev. B 55 6945 Google Scholar
[29]	Reislöhner U 1998 J. Cryst. Growth 184 1160
[30]	Kimel A V, Pavlov V V, Pisarev R V, Gridnev V N, Rasing T 2000 Phys. Rev. B 621 R10610
[31]	Yang J H, Yin W J, Park J S, Ma J, Wei S H 2016 Semicond. Sci. Tech. 31 083002 Google Scholar
[32]	Ma J, Kuciauskas D, Albin D, Bhattacharya R, Reese M, Barnes T, Li J V, Gessert T, Wei S H 2013 Phys. Rev. Lett. 111 067402 Google Scholar
[33]	Tsuchiya T 2013 Appl. Phys. Express 4 094104
[34]	Reshchikov M A, Kvasov A A, Bishop M F, McMullen T, Usikov A, Soukhoveev V, Dmitriev V A 2011 Phys. Rev. B 84 075212 Google Scholar
[35]	Juršėnas S, Miasojedovas S, Kurilčik G, Žukauskas A, Hageman P R 2003 Appl. Phys. Lett. 83 66 Google Scholar
[36]	Kuciauskas D, Kanevce A, Dippo P, Seyedmohammadi S, Malik R 2015 IEEE J. Photovolt. 5 366 Google Scholar
[37]	Shi L, Wang L W 2012 Phys. Rev. Lett. 109 245501 Google Scholar
[38]	Park J H, Farrell S, Kodama R, Blissett C, Wang X, Colegrove E, Metzger W K, Gessert T A, Sivananthan S 2014 J. Electron. Mater. 43 2998 Google Scholar
[39]	Fahrenbruch A L 1987 Sol. Energy Mater. Sol. Cells 21 399
[40]	Morehead F F, Mandel G 1964 IEEE T. Electron Dev. 5 53
[41]	Heller, A 1977 J. Electrochem. Soc. 124 697 Google Scholar
[42]	Anthony T C, Fahrenbruch A L, Peters M G, Bube R H 1998 J. Appl. Phys. 57 400
[43]	Zandian M, Chen A C, Edwall D D, Pasko J G, Arias J M 1997 Appl. Phys. Lett. 71 2815 Google Scholar
[44]	Hails J E, Irvine S J C, Cole-Hamilton D J, Giess J, Houlton M R, Graham A 2008 J. Electron. Mater. 37 1291 Google Scholar
[45]	Arias M J 1990 J. Vac. Sci. Technol. A 8 1025 Google Scholar
[46]	Yang J H, Shi L, Wang L W, Wei S H 2016 Sci. Rep. 6 21712 Google Scholar
[47]	Kraft C, Metzner H, Hädrich M, Reislöhner U, Schley P, Gobsch G, Goldhahn R 2010 Thin Solid Films 108 777
[48]	Park C, Chadi D 1995 Phys. Rev. Lett. 75 1134 Google Scholar
[49]	Chadi D J 1999 Phys. Rev. B 59 15181 Google Scholar
[50]	Duenow J N, Burst J M, Albin D S, Kuciauskas D, Johnston S W, Reedy R C, Metzger W K 2014 Appl. Phys. Lett. 105 25
[51]	Crowder B L, Hammer W N 1966 Phys. Rev. 150 541 Google Scholar
[52]	Altosaar M, Kukk P E, Mellikov E 2000 Thin Solid Films 361 443
[53]	Mccandless B E, Moulton L V, Birkmire R W 1997 Prog. Photovolt: Res. Appl. 5 249 Google Scholar
[54]	Moutinho H R, Aljassim M M, Levi D H, Dippo P C, Kazmerski L L 1998 J. Vac. Sci. Technol. 16 1251 Google Scholar
[55]	Zhang L, Da-Silva J L F, Li J, Yan Y, Gessert T A, Wei S H 2008 Phys. Rev. Lett. 101 155501 Google Scholar
[56]	Komin V, Tetali B, Viswanathan V, Yu S, Ferekides C S 2003 Thin Solid Films 431 143
[57]	Ringel S A, Smith A W, MacDougal M H, Rohatgi A 1991 Jpn. J. Appl. Phys. 70 881 Google Scholar
[58]	Visoly-Fisher I, Cohen S R, Ruzin A, Cahen D 2004 Adv. Mater. 16 879 Google Scholar
[59]	Li C, Wu Y, Poplawsky J, Pennycook T J, Paudel N, Yin W, Haigh S J, Oxley M P, Lupini A R, Al-Jassim M 2014 Phys. Rev. Lett. 112 156103 Google Scholar
[60]	Hofmann D M, Omling P, Grimmeiss H G, Meyer B K, Sinerius D 1992 Phys. Rev. B 45 6247 Google Scholar
[61]	Kranz L, Gretener C, Perrenoud J, Schmitt R, Pianezzi F, Mattina F L, Blosch P, Cheah E, Chirila A, Fella C M 2013 Nat. Commun. 4 2306 Google Scholar
[62]	Perrenoud J, Kranz L, Gretener C, Pianezzi F, Nishiwaki S, Buecheler S, Tiwari A N 2013 J. Appl. Phys. 114 174505 Google Scholar
[63]	Yan Y, Al-Jassim M M, Wei S H 2006 Appl. Phys. Lett. 89 181912 Google Scholar
[64]	Park J S, Kang J, Yang J H, Metzger W, Wei S H 2015 New J. Phys. 17 013027 Google Scholar
[65]	Yan Y, Al-Jassim M M, Jones K M, Wei S H, Zhang S B 2000 Appl. Phys. Lett. 77 1461 Google Scholar
[66]	Yan Y, Al-Jassim M M, Jones K M 2003 J. Appl. Phys. 94 2976 Google Scholar
[67]	Sun C, Ning L, Wang J, Lee J, Kim M J 2013 Appl. Phys. Lett. 103 252104 Google Scholar
[68]	Ma J, Yang J, Wei S H, Da-Silva J L F 2014 Phys. Rev. B 90 155208 Google Scholar
[69]	Wei S H 2013 Phys. Rev. Lett. 110 235901 Google Scholar
[70]	Jaffe J E, Zunger A 1983 Phys. Rev. B 28 5822 Google Scholar
[71]	Jaffe J E, Zunger A 1984 Phys. Rev. B 30 741 Google Scholar
[72]	Martins J L, Zunger A 2004 Phys. Rev. Lett. 56 1400
[73]	Zunger A 1987 Appl. Phys. Lett. 50 164 Google Scholar
[74]	Wei S H, Ferreira L G, Zunger A 1992 Phys. Rev. B 45 2533 Google Scholar
[75]	Osório R, Froyen S, Zunger A 1991 Phys. Rev. B 43 14055 Google Scholar
[76]	Parkes J, Tomlinson R D, Hampshire M J 1973 Solid State Electron 16 773 Google Scholar
[77]	Zhang S B, Wei S H, Zunger A, Katayama-Yoshida H 1998 Phys. Rev. B 57 9642 Google Scholar
[78]	Stolt L, Hedstrom J, Kessler J, Ruckh M, Velthaus K O, Schock H W 1993 Appl. Phys. Lett. 62 597 Google Scholar
[79]	Gabor A M, Tuttle J R, Albin D S, Contreras M A, Noufi R, Hermann A M 1998 Appl. Phys. Lett. 65 198
[80]	Contreras M A, Mansfield L M, Egaas B, Li J, Romero M, Noufi R, Rudigervoigt E, Mannstadt W 2012 37th IEEE Photovoltaic Specialists Conference, Seattle, June 19–24, 2011 p843
[81]	Se to, John Y W 1975 J. Appl. Phys. 46 5247 Google Scholar
[82]	Gloeckler M, Sites J R, Metzger W K 2005 J. Appl. Phys. 9 8
[83]	Metzger W K, Gloeckler M 2005 J. Appl. Phys. 98 063701 Google Scholar
[84]	Taretto K, Rau U 2008 J. Appl. Phys. 103 225
[85]	Jackson P, Hariskos D, Lotter E, Paetel S, Wuerz R, Menner R, Wischmann W, Powalla M 2011 Prog. Photovolt. 19 894 Google Scholar
[86]	Sadewasser S, Abou-Ras D, Azulay D, Baier R, Balberg I, Cahen D, Cohen S, Gartsman K, Ganesan K, Kavalakkatt J 2011 Thin Solid Films 519 7341 Google Scholar
[87]	Schuler S, Nishiwaki S, Beckmann J, Rega N, Lux-Steiner M C 2003 Conference Record of the Twenty-Ninth IEEE Photovoltaic Specialists Conference, New Orleans, May 19–24, 2002 p504
[88]	Hetzer M J, Strzhemechny Y M, Gao M, Contreras M A, Brillson L J 2005 Appl. Phys. Lett. 86 162105 Google Scholar
[89]	Lei C, Li C M, Rockett A, Robertson I M 2007 J. Appl. Phys. 101 499
[90]	Abou-Ras D, Schaffer B, Schaffer M, Schmidt S S, Unold T 2012 Phys. Rev. Lett. 108 075502 Google Scholar
[91]	Yin W J, Wu Y, Noufi R, Al-Jassim M, Yan Y 2013 Appl. Phys. Lett. 102 193905 Google Scholar
[92]	Kaufmann C A, Caballero R, Unold T, Hesse R, Klenk R, Schorr S, Nichterwitz M, Schock H W 2009 Sol. Energy Mater. Sol. Cells 93 859 Google Scholar
[93]	Grimmer H, Bollmann W, Warrington D H 1974 Acta Crystallogr. 30 197 Google Scholar
[94]	Abou-Ras D, Schmidt S S, Caballero R, Unold T, Schock H W, Koch C T, Schaffer B, Schaffer M, Choi P P, Cojocaru-Mirédin O 2012 Adv. Energy Mater. 2 992 Google Scholar
[95]	Ahn S J, Jung S, Gwak J, Cho A, Shin K, Yoon K, Park D, Cheong H, Yun J H 2010 Appl. Phys. Lett. 97 021905 Google Scholar
[96]	Grossberg M, Krustok J, Timmo K, Altosaar M 2009 Thin Solid Films 517 2489 Google Scholar
[97]	Choi S G, Zhao H Y, Persson C, Perkins C L, Donohue A L, To B, Norman A G, Li J, Repins I L 2012 J. Appl. Phys 111 033506 Google Scholar
[98]	Katagiri H, Jimbo K, Maw W S, Oishi K, Takeuchi A 2009 Thin Solid Films 517 2455 Google Scholar
[99]	Scragg J J, Dale P J, Peter L M, Zoppi G, Forbes I 2008 phys. stat. sol. 245 1772 Google Scholar
[100]	Scragg J J, Dale P J, Peter L M 2009 Thin Solid Films 517 2481 Google Scholar
[101]	Wei S H, Zhang S B 2005 J. Phys. Chem. Solids 66 1994 Google Scholar
[102]	Wei S H, Zhang S B, Zunger A 1998 Appl. Phys. Lett. 72 1 Google Scholar
[103]	Kumar Y B K, Bhaskar P U, Babu G S, Raja V S 2009 Phys. Stat. Sol. 207 149
[104]	Wibowo R A, Kim W S, Lee E S, Munir B, Kim K H 2007 J. Phys. Chem. Solids 68 1908 Google Scholar
[105]	Miyamoto Y, Tanaka K, Oonuki M, Moritake N, Uchiki H 2008 Sol. Energy Mater. Sol. Cells 47 596
[106]	Altosaar M, Raudoja J, Timmo K, Danilson M, Grossberg M, Krustok J, Mellikov E 2008 Phys. Stat. Sol. 205 167 Google Scholar
[107]	Oishi K, Saito G, Ebina K, Nagahashi M, Jimbo K, Maw W S, Katagiri H, Yamazaki M, Araki H, Takeuchi A 2008 Thin Solid Films 517 1449 Google Scholar
[108]	Zhang X, Shi X, Ye W, Ma C, Wang C 2009 Appl. Phys. A-Mater. Sci. 94 381 Google Scholar
[109]	Hones K, Zscherpel E, Scragg J, Siebentritt S 2009 Phys. Rev. B 404 4949
[110]	Chen S, Walsh A, Gong X G, Wei S H 2013 Adv. Mater. 25 1522 Google Scholar
[111]	Chen S, Yang J H, Gong X G, Walsh A, Wei S H 2010 Phys. Rev. B 81 245204 Google Scholar
[112]	Chen S, Gong X G, Walsh A, Wei S H 2010 Appl. Phys. Lett. 96 021902 Google Scholar
[113]	Nagoya A, Asahi R, Wahl R, Kresse G 2010 Phys. Rev. B 81 113202 Google Scholar
[114]	Persson C, Zhao Y J, Lany S, Zunger A 2005 Phys. Rev. B 72 035211 Google Scholar
[115]	Katagiri H, Saitoh K, Washio T, Shinohara H, Kurumadani T, Miyajima S 2001 Sol. Energy Mater. Sol. Cells 65 141 Google Scholar
[116]	Tanaka T, Nagatomo T, Kawasaki D, Nishio M, Guo Q, Wakahara A, Yoshida A, Ogawa H 2005 J. Phys. Chem. Solids 66 1978 Google Scholar
[117]	Kumar Y B K, Babu G S, Bhaskar P U, Raja V S 2009 Sol. Energy Mater. Sol. Cells 93 1230 Google Scholar
[118]	Shinde N M, Dubal D P, Dhawale D S, Lokhande C D, Kim J H, Moon J H 2012 Mater. Res. Bull. 47 302 Google Scholar
[119]	Tanaka K, Moritake N, Oonuki M, Uchiki H 2008 Jpn. J. Appl. Phys. 47 598 Google Scholar
[120]	Prabhakar T, Jampana N 2011 Sol. Energy Mater. Sol. Cells 95 1001 Google Scholar
[121]	Schmidt S S, Abouras D, Sadewasser S, Yin W, Feng C, Yan Y 2012 Phys. Rev. Lett. 109 6709
[122]	Azulay D, Balberg I, Millo O 2012 Phys. Rev. Lett. 108 076603 Google Scholar
[123]	Schmid D, Ruckh M, Schock H W 1996 Appl. Surf. Sci. 103 409 Google Scholar
[124]	Yan Y, Jones K M, Abushama J, Young M, Asher S, Al-Jassim M M, Noufi R 2002 Appl. Phys. Lett. 81 1008 Google Scholar
[125]	Yan Y, Noufi R, Al-Jassim M M 2006 Phys. Rev. Lett. 96 205501 Google Scholar
[126]	Yin W J, Wu Y, Wei S H, Noufi R, Yan Y 2014 Adv. Energy Mater. 4 1
[127]	Yin W J, Yang J H, Kang J, Yan Y, Wei S H 2015 J. Mater. Chem. A 3 8926 Google Scholar
[128]	Best Research-Cell Efficiency Chart, Korea Research Institute of Chemical Technology and MIT https://www. nrel.gov/pv/cell-efficiency.html/[2019-11-20]
[129]	Walsh A, Watson G W 2005 J. Solid State Chem. 178 1422 Google Scholar
[130]	Walsh A, Payne D J, Egdell R G, Watson G W 2011 Chemi. Soc. Rev. 40 4455 Google Scholar
[131]	Wei S H, Zunger A 1997 Phys. Rev. B 55 16
[132]	Yu L, Zunger A 2012 Phys. Rev. Lett. 108 068701 Google Scholar
[133]	Yu L, Kokenyesi R S, Keszler D A, Zunger A 2013 Adv. Energy Mater. 3 43 Google Scholar
[134]	Liu M, Johnston M B, Snaith H J 2013 Nature 501 395 Google Scholar
[135]	Wang Q, Shao Y, Xie H, Lyu L, Liu X, Gao Y, Huang J 2014 Appl. Phys. Lett. 105 163508 Google Scholar
[136]	Yin W J, Wei S H, Al-Jassim M M, Yan Y 2011 Appl. Phys. Lett. 99 142109 Google Scholar
[137]	Brandt R E, Stevanovic V, Ginley D S, Buonassisi T 2015 Mrs Commun. 5 265 Google Scholar
[138]	Walsh A, Zunger A 2017 Nat. Mater. 16 964 Google Scholar
[139]	Seok S I, Gratzel M, Park N G 2018 Small 14 1704177 Google Scholar
[140]	Wang R, Xue J J, Wang K L, Wang Z K, Luo Y Q, Fenning D, Xu G W, Nuryyeva S, Huang T Y, Zhao Y P, Yang J L, Zhu J H, Wang M H, Tan S, Yavuz I, Houk K N, Yang Y 2019 Science 366 1509 Google Scholar
[141]	Gao F, Zhao Y, Zhang X W, You J B 2019 Adv. Energy Mater. 1902650
[142]	Ni Z Y, Bao C X, Y. L, Jiang Q, Wu W Q, Chen S S, Dai X Z, Chen B, Hartweg B, Yu Z S, Holman Z, Huang J S 2020 Science 367 1352 Google Scholar
[143]	Li J L, Yang J, Wu T, Wei S H 2019 J. Mater. Chem. C 7 4230
[144]	Agiorgousis M L, Sun Y Y, Zeng H, Zhang S 2014 J. Am. Chem. Soc. 136 14570 Google Scholar
[145]	Li W, SunY Y, Li I Q, Zhou Z H, Tang J F, Prezhdo O V 2018 J. Am. Chem. Soc. 140 15753 Google Scholar
[146]	Wang J, Li W, Yin W J 2020 Adv. Mater. 32 1906115 Google Scholar

施引文献

图 1 中性氧空位的(a)浅能级和(b)深能级缺陷态示意图, 图中虚线表示超胞计算中所采用的特殊k点^[10]

Fig. 1. Schematic diagram of shallow (a) and deep (b) level defect states of neutral oxygen vacancy. The dotted lines in the figure represent the special k points used in supercell computation^[10]

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图 2 采用HSE06计算V_Cd在不同价态下的形成能随费米能级的变化趋势及结构对称性^[31]

Fig. 2. Formation energy of V_Cd, calculated with HSE06, at different valence states with the variation of Fermi energy levels and the structural symmetry^[31].

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图 3 HSE06计算CdTe本征缺陷的形成能和电荷转变能级^[32]

Fig. 3. Formation energy and charge transition levels of CdTe eigendefects calculated with HSE06^[32]

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图 4 CdTe的费米能级、载流子密度以及缺陷浓度随温度和化学势的变化^[37]

Fig. 4. Variations of the Fermi level, carrier density, and defect concentration of CdTe with temperature and chemical potential^[37].

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图 5 P_Te和As_Te分别在富Cd (a)和富Te (b)条件下的形成能随费米能级变化趋势; (c)形成AX中心时晶格的扭转情况^[31]

Fig. 5. The formation energies of P_Te and As_Te under rich Cd (a) and rich Te (b) conditions with the Fermi energy levels; (c) the lattice torsion when AX center is formed^[31].

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图 6 Na掺入CdTe中形成的相关缺陷的形成能在富Cd和富Te条件下随费米能级的变化趋势^[31]

Fig. 6. The formation of related defects formed by Na incorporation into CdTe vs. the Fermi energy level under the conditions of rich Cd and rich Te^[31].

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图 7 CdTe中常见的两种晶界　(a) $ \sum 3\left(111\right) $; (b) Te为中心的$ \sum 3\left(112\right) $^[64]

Fig. 7. Two common grain boundaries in CdTe: (a) $ \sum 3\left(111\right) $; (b) $ \sum 3\left(112\right) $ centered on Te^[64]

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图 8 CuInSe₂的本征缺陷形成能随费米能级的变化趋势^[77]

Fig. 8. The intrinsic defect formation energy of CuInSe₂ with the Fermi energy level^[77].

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图 9 CuInSe₂本征缺陷的转变能级^[77]

Fig. 9. The transition level of the intrinsic defect of CuInSe₂^[77].

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图 10 CuInSe₂和CuGaSe₂中本征缺陷的形成能随费米能级的变化

Fig. 10. The formation energy of intrinsic defects in CuInSe₂ and CuGaSe₂ vs. the Fermi energy level.

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图 11 CuIn_1–_xGa_xSe₂的光电转换效率和开路电压随带隙值变化趋势

Fig. 11. The photoelectric conversion efficiency and open circuit voltage of CuIn_1–_xGa_xSe₂ vs. the bandgap value^[80].

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图 12 CuInSe₂的$ \sum 3\left(114\right) $晶界　(a)超胞结构; (b)晶界处的局域原子结构; (c)晶界处的态密度、能带结构和差分电荷密度; (d)晶界处错键形成缺陷带的过程^[91]

Fig. 12. $ \sum 3\left(114\right) $ of CuInSe₂ grain boundary: (a) Supercell structure; (b) local atomic structures at grain boundaries; (c) state density, energy band structure and differential charge density at the grain boundary; (d) the process of forming a defect band by a wrong bond at the grain boundary^[91].

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图 13 CZTS在$ {\mu }_{\rm{Cu}}=0 $和$ {\mu }_{\rm{Cu}}=\rm{-0.55}\;\rm{eV} $平面内的化学势范围^[111]

Fig. 13. The chemical potential range of CZTS in the plane $ {\mu }_{\rm{Cu}}=0 $ and ${\mu }_{\rm{Cu}}=\rm{-0.55}\;\rm{eV}$^[111].

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图 14 CZTS本征缺陷在化学势不同点A, B, C, D, E, F和G点的形成能^[111]

Fig. 14. The formation energy of CZTS intrinsic defect at chemical potential points A, B, C, D, E, F and G^[111].

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图 15 CZTS和CZTSe本征缺陷的形成能在A点化学势条件下随费米能级的变化^[110]

Fig. 15. The formation energy of CZTS and CZTSe intrinsic defects vs. the Fermi energy level at A^[110].

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图 16 CZTS和CZTSe本征缺陷的转变能级^[110]

Fig. 16. The transition energy levels of CZTS and CZTSe intrinsic defects^[110].

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图 17 CZTS和CZTSe中复合缺陷对其带边的影响^[110]

Fig. 17. The effect of composite defects in CZTS and CZTSe on the band edge^[110]

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图 18 CZTSe晶界处的错键和对应缺陷态^[126]

Fig. 18. Wrong bond and the corresponding defect state at CZTSe grain boundary^[126].

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图 19 CH₃NH₃PbI₃的CBM和VBM差分电荷密度、能带结构和态密度^[11]

Fig. 19. The CBM and VBM differential charge density, band structure and state density of CH₃NH₃PbI₃^[11].

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图 20 各类太阳能电池材料的跃迁机理^[127]

Fig. 20. Transition mechanism of various solar cell mate-rials^[127].

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图 21 (a) CH₃NH₃PbI₃平衡生长时的化学势; (b)—(d) CH₃NH₃PbI₃的本征点缺陷形成能随化学势的变化^[11]

Fig. 21. (a) The chemical potential of CH₃NH₃PbI₃ at equilibrium growth; (b)—(d) the defect formation energy at the intrinsic point of CH₃NH₃PbI₃ vs. the chemical potential^[11].

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图 22 CH₃NH₃PbI₃本征点缺陷的转变能级^[11]

Fig. 22. The transition energy level of the eigenpoint defect of CH₃NH₃PbI₃^[11].

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图 23 (a) 本征缺陷V_I^–中的Pb二聚体; (b) 本征缺陷I_MA⁰中的I三聚体^[144]

Fig. 23. (a) Pb dimer in intrinsic defect V_I^–; (b) I trimer in I_MA⁰ of the intrinsic defect^[144].

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图 24 (a) 非二聚体的局部结构示意图; (b) V_I的二聚体结构示意图; (c) CH₃NH₃PbI₃中DX中心缺陷能级的形成机制

Fig. 24. The partial structure diagrams of non-dimer (a) and the dimer structure diagrams of V_I (b); (c) formation mecha-nism of DX central defect energy level in CH₃NH₃PbI₃.

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[1]	Neumark G F 1997 Mater. Sci. Eng. 21 3
[2]	Zhang S, Northrup J 1991 Phys. Rev. Lett. 67 2339 Google Scholar
[3]	Hine N D M, Frensch K, Foulkes W M C, Finnis M W 2009 Phys. Rev. B 79 024112 Google Scholar
[4]	Wei S H 2004 Comp. Mater. Sci. 30 337 Google Scholar
[5]	Zhang S B, Wei S H, Zunger A, Katayama-Yoshida H 1998 J. Appl. Phys. 57 9642
[6]	Wei S H, Zunger A 1998 Appl. Phys. Lett. 72 2011 Google Scholar
[7]	Yin W J, Tang H, Wei S H, Al-Jassim M M, Turner J, Yan Y 2010 Phys. Rev. B 82 045106 Google Scholar
[8]	Nishijima K, Ohtani B, Yan X, Kamai T A, Chiyoya T, Tsubota T, Murakami N, Ohno T 2007 Chem. Phys. 339 64 Google Scholar
[9]	Irie H, Watanabe Y, Hashimoto K 2003 Chem. Lett. 107 5483
[10]	Yin W J, Ma J, Wei S H, Aljassim M M, Yan Y 2012 Phys. Rev. B 86 045211 Google Scholar
[11]	Yin W J, Shi T, Yan Y 2014 Appl. Phys. Lett. 104 063903 Google Scholar
[12]	Yin W J, Shi T, Yan Y 2014 Adv. Mater. 26 4653 Google Scholar
[13]	Frost J M, Butler K T, Brivio F, Hendon C H, Schilfgaarde M V, Walsh A 2014 Nano Lett. 14 2584 Google Scholar
[14]	Yang D, Ming W, Shi H, Zhang L, Du M H 2016 Chem. Mater. 28 4349 Google Scholar
[15]	Mosconi E, Amat A, Nazeeruddin M K, Grätzel M, Angelis F D 2013 J. Mater. Chem. C 117 13902
[16]	Carvalho A, Tagantsev A K, Öberg S, Briddon P R, Setter N 2010 Phys. Rev. B 81 075215 Google Scholar
[17]	Lindstr M A, Mirbt S, Sanyal B, Klintenberg M 2016 J. Phys. D Appl. Phys. 49 035101 Google Scholar
[18]	Berding M A 1999 Phys. Rev. B 60 8943 Google Scholar
[19]	Wei S H, Zhang S B 2002 Phys. Rev. B 66
[20]	Chang Y C, James R B, Davenport J W 2006 Phys. Rev. B 73 035211 Google Scholar
[21]	Du M H, Takenaka H, Singh D J 2008 Phys. Rev. B 77 094122 Google Scholar
[22]	Du M H, Takenaka H, Singh D J 2008 J. Appl. Phys. 104 093521 Google Scholar
[23]	Lordi V 2013 J. Cryst. Growth 379 84 Google Scholar
[24]	Biswas K, Du M H 2012 New J. Phys. 14 063020 Google Scholar
[25]	Shepidchenko A, Sanyal B, Klintenberg M, Mirbt S 2015 Sci. Rep. 5 14509 Google Scholar
[26]	Emanuelsson P, Omling P, Meyer B K, Wienecke M, Schenk M 1993 Phys. Rev. B 47 15578 Google Scholar
[27]	Castaldini A, Cavallini A, Fraboni B, Fernandez P, Piqueras J 1998 J. Appl. Phys. 83 2121 Google Scholar
[28]	Szeles C, Shan Y, Lynn K G, Moodenbaugh A, Eissler E E 1997 Phys. Rev. B 55 6945 Google Scholar
[29]	Reislöhner U 1998 J. Cryst. Growth 184 1160
[30]	Kimel A V, Pavlov V V, Pisarev R V, Gridnev V N, Rasing T 2000 Phys. Rev. B 621 R10610
[31]	Yang J H, Yin W J, Park J S, Ma J, Wei S H 2016 Semicond. Sci. Tech. 31 083002 Google Scholar
[32]	Ma J, Kuciauskas D, Albin D, Bhattacharya R, Reese M, Barnes T, Li J V, Gessert T, Wei S H 2013 Phys. Rev. Lett. 111 067402 Google Scholar
[33]	Tsuchiya T 2013 Appl. Phys. Express 4 094104
[34]	Reshchikov M A, Kvasov A A, Bishop M F, McMullen T, Usikov A, Soukhoveev V, Dmitriev V A 2011 Phys. Rev. B 84 075212 Google Scholar
[35]	Juršėnas S, Miasojedovas S, Kurilčik G, Žukauskas A, Hageman P R 2003 Appl. Phys. Lett. 83 66 Google Scholar
[36]	Kuciauskas D, Kanevce A, Dippo P, Seyedmohammadi S, Malik R 2015 IEEE J. Photovolt. 5 366 Google Scholar
[37]	Shi L, Wang L W 2012 Phys. Rev. Lett. 109 245501 Google Scholar
[38]	Park J H, Farrell S, Kodama R, Blissett C, Wang X, Colegrove E, Metzger W K, Gessert T A, Sivananthan S 2014 J. Electron. Mater. 43 2998 Google Scholar
[39]	Fahrenbruch A L 1987 Sol. Energy Mater. Sol. Cells 21 399
[40]	Morehead F F, Mandel G 1964 IEEE T. Electron Dev. 5 53
[41]	Heller, A 1977 J. Electrochem. Soc. 124 697 Google Scholar
[42]	Anthony T C, Fahrenbruch A L, Peters M G, Bube R H 1998 J. Appl. Phys. 57 400
[43]	Zandian M, Chen A C, Edwall D D, Pasko J G, Arias J M 1997 Appl. Phys. Lett. 71 2815 Google Scholar
[44]	Hails J E, Irvine S J C, Cole-Hamilton D J, Giess J, Houlton M R, Graham A 2008 J. Electron. Mater. 37 1291 Google Scholar
[45]	Arias M J 1990 J. Vac. Sci. Technol. A 8 1025 Google Scholar
[46]	Yang J H, Shi L, Wang L W, Wei S H 2016 Sci. Rep. 6 21712 Google Scholar
[47]	Kraft C, Metzner H, Hädrich M, Reislöhner U, Schley P, Gobsch G, Goldhahn R 2010 Thin Solid Films 108 777
[48]	Park C, Chadi D 1995 Phys. Rev. Lett. 75 1134 Google Scholar
[49]	Chadi D J 1999 Phys. Rev. B 59 15181 Google Scholar
[50]	Duenow J N, Burst J M, Albin D S, Kuciauskas D, Johnston S W, Reedy R C, Metzger W K 2014 Appl. Phys. Lett. 105 25
[51]	Crowder B L, Hammer W N 1966 Phys. Rev. 150 541 Google Scholar
[52]	Altosaar M, Kukk P E, Mellikov E 2000 Thin Solid Films 361 443
[53]	Mccandless B E, Moulton L V, Birkmire R W 1997 Prog. Photovolt: Res. Appl. 5 249 Google Scholar
[54]	Moutinho H R, Aljassim M M, Levi D H, Dippo P C, Kazmerski L L 1998 J. Vac. Sci. Technol. 16 1251 Google Scholar
[55]	Zhang L, Da-Silva J L F, Li J, Yan Y, Gessert T A, Wei S H 2008 Phys. Rev. Lett. 101 155501 Google Scholar
[56]	Komin V, Tetali B, Viswanathan V, Yu S, Ferekides C S 2003 Thin Solid Films 431 143
[57]	Ringel S A, Smith A W, MacDougal M H, Rohatgi A 1991 Jpn. J. Appl. Phys. 70 881 Google Scholar
[58]	Visoly-Fisher I, Cohen S R, Ruzin A, Cahen D 2004 Adv. Mater. 16 879 Google Scholar
[59]	Li C, Wu Y, Poplawsky J, Pennycook T J, Paudel N, Yin W, Haigh S J, Oxley M P, Lupini A R, Al-Jassim M 2014 Phys. Rev. Lett. 112 156103 Google Scholar
[60]	Hofmann D M, Omling P, Grimmeiss H G, Meyer B K, Sinerius D 1992 Phys. Rev. B 45 6247 Google Scholar
[61]	Kranz L, Gretener C, Perrenoud J, Schmitt R, Pianezzi F, Mattina F L, Blosch P, Cheah E, Chirila A, Fella C M 2013 Nat. Commun. 4 2306 Google Scholar
[62]	Perrenoud J, Kranz L, Gretener C, Pianezzi F, Nishiwaki S, Buecheler S, Tiwari A N 2013 J. Appl. Phys. 114 174505 Google Scholar
[63]	Yan Y, Al-Jassim M M, Wei S H 2006 Appl. Phys. Lett. 89 181912 Google Scholar
[64]	Park J S, Kang J, Yang J H, Metzger W, Wei S H 2015 New J. Phys. 17 013027 Google Scholar
[65]	Yan Y, Al-Jassim M M, Jones K M, Wei S H, Zhang S B 2000 Appl. Phys. Lett. 77 1461 Google Scholar
[66]	Yan Y, Al-Jassim M M, Jones K M 2003 J. Appl. Phys. 94 2976 Google Scholar
[67]	Sun C, Ning L, Wang J, Lee J, Kim M J 2013 Appl. Phys. Lett. 103 252104 Google Scholar
[68]	Ma J, Yang J, Wei S H, Da-Silva J L F 2014 Phys. Rev. B 90 155208 Google Scholar
[69]	Wei S H 2013 Phys. Rev. Lett. 110 235901 Google Scholar
[70]	Jaffe J E, Zunger A 1983 Phys. Rev. B 28 5822 Google Scholar
[71]	Jaffe J E, Zunger A 1984 Phys. Rev. B 30 741 Google Scholar
[72]	Martins J L, Zunger A 2004 Phys. Rev. Lett. 56 1400
[73]	Zunger A 1987 Appl. Phys. Lett. 50 164 Google Scholar
[74]	Wei S H, Ferreira L G, Zunger A 1992 Phys. Rev. B 45 2533 Google Scholar
[75]	Osório R, Froyen S, Zunger A 1991 Phys. Rev. B 43 14055 Google Scholar
[76]	Parkes J, Tomlinson R D, Hampshire M J 1973 Solid State Electron 16 773 Google Scholar
[77]	Zhang S B, Wei S H, Zunger A, Katayama-Yoshida H 1998 Phys. Rev. B 57 9642 Google Scholar
[78]	Stolt L, Hedstrom J, Kessler J, Ruckh M, Velthaus K O, Schock H W 1993 Appl. Phys. Lett. 62 597 Google Scholar
[79]	Gabor A M, Tuttle J R, Albin D S, Contreras M A, Noufi R, Hermann A M 1998 Appl. Phys. Lett. 65 198
[80]	Contreras M A, Mansfield L M, Egaas B, Li J, Romero M, Noufi R, Rudigervoigt E, Mannstadt W 2012 37th IEEE Photovoltaic Specialists Conference, Seattle, June 19–24, 2011 p843
[81]	Se to, John Y W 1975 J. Appl. Phys. 46 5247 Google Scholar
[82]	Gloeckler M, Sites J R, Metzger W K 2005 J. Appl. Phys. 9 8
[83]	Metzger W K, Gloeckler M 2005 J. Appl. Phys. 98 063701 Google Scholar
[84]	Taretto K, Rau U 2008 J. Appl. Phys. 103 225
[85]	Jackson P, Hariskos D, Lotter E, Paetel S, Wuerz R, Menner R, Wischmann W, Powalla M 2011 Prog. Photovolt. 19 894 Google Scholar
[86]	Sadewasser S, Abou-Ras D, Azulay D, Baier R, Balberg I, Cahen D, Cohen S, Gartsman K, Ganesan K, Kavalakkatt J 2011 Thin Solid Films 519 7341 Google Scholar
[87]	Schuler S, Nishiwaki S, Beckmann J, Rega N, Lux-Steiner M C 2003 Conference Record of the Twenty-Ninth IEEE Photovoltaic Specialists Conference, New Orleans, May 19–24, 2002 p504
[88]	Hetzer M J, Strzhemechny Y M, Gao M, Contreras M A, Brillson L J 2005 Appl. Phys. Lett. 86 162105 Google Scholar
[89]	Lei C, Li C M, Rockett A, Robertson I M 2007 J. Appl. Phys. 101 499
[90]	Abou-Ras D, Schaffer B, Schaffer M, Schmidt S S, Unold T 2012 Phys. Rev. Lett. 108 075502 Google Scholar
[91]	Yin W J, Wu Y, Noufi R, Al-Jassim M, Yan Y 2013 Appl. Phys. Lett. 102 193905 Google Scholar
[92]	Kaufmann C A, Caballero R, Unold T, Hesse R, Klenk R, Schorr S, Nichterwitz M, Schock H W 2009 Sol. Energy Mater. Sol. Cells 93 859 Google Scholar
[93]	Grimmer H, Bollmann W, Warrington D H 1974 Acta Crystallogr. 30 197 Google Scholar
[94]	Abou-Ras D, Schmidt S S, Caballero R, Unold T, Schock H W, Koch C T, Schaffer B, Schaffer M, Choi P P, Cojocaru-Mirédin O 2012 Adv. Energy Mater. 2 992 Google Scholar
[95]	Ahn S J, Jung S, Gwak J, Cho A, Shin K, Yoon K, Park D, Cheong H, Yun J H 2010 Appl. Phys. Lett. 97 021905 Google Scholar
[96]	Grossberg M, Krustok J, Timmo K, Altosaar M 2009 Thin Solid Films 517 2489 Google Scholar
[97]	Choi S G, Zhao H Y, Persson C, Perkins C L, Donohue A L, To B, Norman A G, Li J, Repins I L 2012 J. Appl. Phys 111 033506 Google Scholar
[98]	Katagiri H, Jimbo K, Maw W S, Oishi K, Takeuchi A 2009 Thin Solid Films 517 2455 Google Scholar
[99]	Scragg J J, Dale P J, Peter L M, Zoppi G, Forbes I 2008 phys. stat. sol. 245 1772 Google Scholar
[100]	Scragg J J, Dale P J, Peter L M 2009 Thin Solid Films 517 2481 Google Scholar
[101]	Wei S H, Zhang S B 2005 J. Phys. Chem. Solids 66 1994 Google Scholar
[102]	Wei S H, Zhang S B, Zunger A 1998 Appl. Phys. Lett. 72 1 Google Scholar
[103]	Kumar Y B K, Bhaskar P U, Babu G S, Raja V S 2009 Phys. Stat. Sol. 207 149
[104]	Wibowo R A, Kim W S, Lee E S, Munir B, Kim K H 2007 J. Phys. Chem. Solids 68 1908 Google Scholar
[105]	Miyamoto Y, Tanaka K, Oonuki M, Moritake N, Uchiki H 2008 Sol. Energy Mater. Sol. Cells 47 596
[106]	Altosaar M, Raudoja J, Timmo K, Danilson M, Grossberg M, Krustok J, Mellikov E 2008 Phys. Stat. Sol. 205 167 Google Scholar
[107]	Oishi K, Saito G, Ebina K, Nagahashi M, Jimbo K, Maw W S, Katagiri H, Yamazaki M, Araki H, Takeuchi A 2008 Thin Solid Films 517 1449 Google Scholar
[108]	Zhang X, Shi X, Ye W, Ma C, Wang C 2009 Appl. Phys. A-Mater. Sci. 94 381 Google Scholar
[109]	Hones K, Zscherpel E, Scragg J, Siebentritt S 2009 Phys. Rev. B 404 4949
[110]	Chen S, Walsh A, Gong X G, Wei S H 2013 Adv. Mater. 25 1522 Google Scholar
[111]	Chen S, Yang J H, Gong X G, Walsh A, Wei S H 2010 Phys. Rev. B 81 245204 Google Scholar
[112]	Chen S, Gong X G, Walsh A, Wei S H 2010 Appl. Phys. Lett. 96 021902 Google Scholar
[113]	Nagoya A, Asahi R, Wahl R, Kresse G 2010 Phys. Rev. B 81 113202 Google Scholar
[114]	Persson C, Zhao Y J, Lany S, Zunger A 2005 Phys. Rev. B 72 035211 Google Scholar
[115]	Katagiri H, Saitoh K, Washio T, Shinohara H, Kurumadani T, Miyajima S 2001 Sol. Energy Mater. Sol. Cells 65 141 Google Scholar
[116]	Tanaka T, Nagatomo T, Kawasaki D, Nishio M, Guo Q, Wakahara A, Yoshida A, Ogawa H 2005 J. Phys. Chem. Solids 66 1978 Google Scholar
[117]	Kumar Y B K, Babu G S, Bhaskar P U, Raja V S 2009 Sol. Energy Mater. Sol. Cells 93 1230 Google Scholar
[118]	Shinde N M, Dubal D P, Dhawale D S, Lokhande C D, Kim J H, Moon J H 2012 Mater. Res. Bull. 47 302 Google Scholar
[119]	Tanaka K, Moritake N, Oonuki M, Uchiki H 2008 Jpn. J. Appl. Phys. 47 598 Google Scholar
[120]	Prabhakar T, Jampana N 2011 Sol. Energy Mater. Sol. Cells 95 1001 Google Scholar
[121]	Schmidt S S, Abouras D, Sadewasser S, Yin W, Feng C, Yan Y 2012 Phys. Rev. Lett. 109 6709
[122]	Azulay D, Balberg I, Millo O 2012 Phys. Rev. Lett. 108 076603 Google Scholar
[123]	Schmid D, Ruckh M, Schock H W 1996 Appl. Surf. Sci. 103 409 Google Scholar
[124]	Yan Y, Jones K M, Abushama J, Young M, Asher S, Al-Jassim M M, Noufi R 2002 Appl. Phys. Lett. 81 1008 Google Scholar
[125]	Yan Y, Noufi R, Al-Jassim M M 2006 Phys. Rev. Lett. 96 205501 Google Scholar
[126]	Yin W J, Wu Y, Wei S H, Noufi R, Yan Y 2014 Adv. Energy Mater. 4 1
[127]	Yin W J, Yang J H, Kang J, Yan Y, Wei S H 2015 J. Mater. Chem. A 3 8926 Google Scholar
[128]	Best Research-Cell Efficiency Chart, Korea Research Institute of Chemical Technology and MIT https://www. nrel.gov/pv/cell-efficiency.html/[2019-11-20]
[129]	Walsh A, Watson G W 2005 J. Solid State Chem. 178 1422 Google Scholar
[130]	Walsh A, Payne D J, Egdell R G, Watson G W 2011 Chemi. Soc. Rev. 40 4455 Google Scholar
[131]	Wei S H, Zunger A 1997 Phys. Rev. B 55 16
[132]	Yu L, Zunger A 2012 Phys. Rev. Lett. 108 068701 Google Scholar
[133]	Yu L, Kokenyesi R S, Keszler D A, Zunger A 2013 Adv. Energy Mater. 3 43 Google Scholar
[134]	Liu M, Johnston M B, Snaith H J 2013 Nature 501 395 Google Scholar
[135]	Wang Q, Shao Y, Xie H, Lyu L, Liu X, Gao Y, Huang J 2014 Appl. Phys. Lett. 105 163508 Google Scholar
[136]	Yin W J, Wei S H, Al-Jassim M M, Yan Y 2011 Appl. Phys. Lett. 99 142109 Google Scholar
[137]	Brandt R E, Stevanovic V, Ginley D S, Buonassisi T 2015 Mrs Commun. 5 265 Google Scholar
[138]	Walsh A, Zunger A 2017 Nat. Mater. 16 964 Google Scholar
[139]	Seok S I, Gratzel M, Park N G 2018 Small 14 1704177 Google Scholar
[140]	Wang R, Xue J J, Wang K L, Wang Z K, Luo Y Q, Fenning D, Xu G W, Nuryyeva S, Huang T Y, Zhao Y P, Yang J L, Zhu J H, Wang M H, Tan S, Yavuz I, Houk K N, Yang Y 2019 Science 366 1509 Google Scholar
[141]	Gao F, Zhao Y, Zhang X W, You J B 2019 Adv. Energy Mater. 1902650
[142]	Ni Z Y, Bao C X, Y. L, Jiang Q, Wu W Q, Chen S S, Dai X Z, Chen B, Hartweg B, Yu Z S, Holman Z, Huang J S 2020 Science 367 1352 Google Scholar
[143]	Li J L, Yang J, Wu T, Wei S H 2019 J. Mater. Chem. C 7 4230
[144]	Agiorgousis M L, Sun Y Y, Zeng H, Zhang S 2014 J. Am. Chem. Soc. 136 14570 Google Scholar
[145]	Li W, SunY Y, Li I Q, Zhou Z H, Tang J F, Prezhdo O V 2018 J. Am. Chem. Soc. 140 15753 Google Scholar
[146]	Wang J, Li W, Yin W J 2020 Adv. Mater. 32 1906115 Google Scholar

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太阳能电池材料缺陷的理论与计算研究