First-principles study of SrSnO<sub>3</sub> as transparent conductive oxide

Ding Li-Jie; Zhang Xiao-Tian; Guo Xin-Yi; Xue Yang; Lin Chang-Qing; Huang Dan

doi:10.7498/aps.72.20221544

Abstract

As a wide band gap semiconductor with perovskite structure, SnSnO₃ is regarded as a promising candidate of transparent conductive oxides due to its superior properties like high transparency, non-toxicity and low price. In this work, the electronic structure of SrSnO₃ is obtained through first-principles calculations based on HSE06 hybrid functional. Especially, we investigate the defect formation energy and transition levels of the intrinsic and external defects in SrSnO₃. The intrinsic defects including the anti-site defects (Sr_Sn and Sn_Sr), the vacancy defects (V_Sr, V_Sn, and V_O), and the interstitial defects (Sr_i, Sn_i and O_i) are considered while the external doping defects are taken into account, including the substitution of Li, Na, K, Al, Ga, In for Sr site, Al, Ga, In, P, As, Sb for Sn site, and N, P at O site. Subsequently, the suitable doping elements and the corresponding experimental preparation environments are pointed out. Furthermore, we discuss the mechanism of its conductance according to the energy positions of the band edges. Our calculation results demonstrate that SrSnO₃ is an indirect-type semiconductor with a fundamental band gap of 3.55 eV and an optical band gap of 4.10 eV and then has a good visible light transmittance. Its valence band maximum (VBM) comes from O-2p state while its conduction band minimum (CBM) mainly originates from Sn-5s state. In consistent with the delocalized Sn-5s state at CBM, the electron effective mass is light and isotropic, which is beneficial to n-type conductance. The n-type intrinsic defects Sn_Sr and V_o have lower defect formation energy than the p-type intrinsic defects under O-poor condition while the n-type and p-type defects with low defect formation energy are almost equal under O-rich condition. Moreover, the transition levels of Sn_Sr and V_O are both deep. Therefore, SrSnO₃ cannot have a good conductance without external doping. Our calculations also demonstrate that it is hard to produce an efficient p-type external doping due to the compensation effect by V_O. On the other hand, substitution of As or Sb for Sn site can result in an effective n-type external doping due to their low defect formation energy and shallow transition levels. According to the low energy positions of VBM (–7.5 eV) and CBM (–4.0 eV) of SrSnO₃, we explain the reason why it is easy to realize an n-type conductance but hard to produce a high-performance p-type conductance, which follows the doping rules for wide band gap semiconductors. Finally, Sb-doped SrSnO₃ is proposed as a promising candidate for n-type transparent conductive materials.

Keywords:

first-principles calculations /
n-type transparent conductive oxide SrSnO₃ /
defect formation energy /
band-edge energy position

Authors and contacts

1.
School of Physical Science and Technology, Guangxi University, Nanning 530004, China
2.
Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, Guangxi University, Nanning 530004, China

Corresponding author: Huang Dan, danhuang@gxu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61964002), and the Joint Fund Project of Guangdong and Guangxi, China (Grant No. 2020A1515410008).

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References

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Cited By

图 1 SrSnO₃的单胞结构示意图.

Figure 1. The crystal structure of SrSnO₃ unit cell.

DownLoad: Full-Size Img PowerPoint

图 2 SrSnO₃的总态密度(a), Sr原子(b), Sn原子(c)以及O原子(d)的分波态密度. 体系费米能级设为零

Figure 2. The total density of states (TDOS) (a), partial density of states (PDOS) of Sr (b), Sn (c) and O (d) in SrSnO₃. The Fermi energy level is set to zero.

DownLoad: Full-Size Img PowerPoint

图 3 SrSnO₃中价带顶和导带底的电荷密度实空间分布

Figure 3. The electronic charge densities of the VBM and CBM in SrSnO₃.

DownLoad: Full-Size Img PowerPoint

图 4 SrSnO₃的能带结构(a)和光吸收系数(b). 图(b)中彩色区域可见光谱范围, SrSnO₃在可见光谱基本无光吸收, 说明其具有较好的透明性

Figure 4. The band structure (a) and the absorption coefficients (b) of SrSnO₃. Colorful regions in figure b are the range of visible light spectrum. SrSnO₃ cannot absorb light at the range of visible light spectrum, which stands for it has a good transparency.

DownLoad: Full-Size Img PowerPoint

图 5 形成稳定SrSnO₃允许的相对化学势范围(图中淡黄色区域). A—D点分别代表四个不同的相对化学势极限条件

Figure 5. Allowed relative chemical potential region (faint yellow area) for a stable SrSnO₃. Points A–D represent four different chemical potential limit conditions.

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图 6 SrSnO₃中本征缺陷的缺陷形成能, A—D点分别代表不同的相对化学势极限条件, 对应不同的实验制备环境

Figure 6. Defect formation energies of intrinsic defects in SrSnO₃. Points A–D represent different chemical potential limit conditions, which is corresponding to the different preparation environments for experiments.

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图 7 在不同相对化学势条件下, 各外界掺杂施主型缺陷的缺陷形成能. 灰色的线条表示为可能产生补偿作用的p型本征缺陷的缺陷形成能

Figure 7. The defect formation energies of external donor defects under different relative chemical potential conditions. The grey lines represent the defect formation energies of p-type intrinsic defects which may lead to a carrier compensation effect.

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图 8 在不同相对化学势条件下, 各外界掺杂受主型缺陷的缺陷形成能. 灰色的线条表示为可能产生补偿作用的n型本征缺陷的缺陷形成能

Figure 8. The defect formation energies of external acceptor defects under different relative chemical potential conditions. The grey lines represent the defect formation energies of n-type intrinsic defects which may lead to a carrier compensation effect.

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图 9 一系列宽禁带半导体材料SnO₂, In₂O₃, SrSnO₃, CuI和Cu₂O的带边能量位置对比, 带隙宽度分别为3.52 eV, 3.73 eV, 3.55 eV, 3.1 eV以及2.02 eV

Figure 9. The band-edge energy positions among a series of wide band gap semiconductors: SnO₂, In₂O₃, SrSnO₃, CuI and Cu₂O. The band gaps of them are 3.52 eV, 3.73 eV, 3.55 eV, 3.1 eV and 2.02 eV, respectively.

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表 1 SrSnO₃中电子和空穴的有效质量(单位: m₀)

Table 1. Effective masses of electrons and holes in SrSnO₃ (in: m₀).

有效质量电子空穴

$ {m}_{001}^{*} $ 0.36 1.72
$ {m}_{010}^{*} $ 0.32 0.44
$ {m}_{100}^{*} $ 0.36 0.48

DownLoad: CSV

[1]	Bitla Y, Chu Y H 2020 Nanoscale 12 18523 Google Scholar
[2]	Stadler A 2012 Materials 5 661 Google Scholar
[3]	Cho H, Jeong S H, Park M H, Kim Y H, Wolf C, Lee C L, Heo Jin H, Sadhanala A, Myoung N, Yoo S, Im Sang H, Friend Richard H, Lee T W 2015 Science 350 1222 Google Scholar
[4]	Tan Z K, Moghaddam R S, Lai M L, Docampo P, Higler R, Deschler F, Price M, Sadhanala A, Pazos L M, Credgington D, Hanusch F, Bein T, Snaith H J, Friend R H 2014 Nat. Nanotechnol. 9 687 Google Scholar
[5]	Pan Z W, Dai Z R, Wang Z L 2001 Science 291 1947 Google Scholar
[6]	Comini E, Faglia G, Sberveglieri G, Pan Z, Wang Z L 2002 Appl. Phys. Lett. 81 1869 Google Scholar
[7]	Batzill M, Diebold U 2005 Prog. Surf. Sci. 79 47 Google Scholar
[8]	Dou L, Yang Y, You J, Hong Z, Chang W H, Li G, Yang Y 2014 Nat. Commun. 5 5404 Google Scholar
[9]	Lee Michael M, Teuscher J, Miyasaka T, Murakami Takurou N, Snaith Henry J 2012 Science 338 643 Google Scholar
[10]	Baedeker K 1907 Ann. Phys. 327 749 Google Scholar
[11]	Minami T 2008 Thin Solid Films 516 1314 Google Scholar
[12]	Minami T 2008 Thin Solid Films 516 5822 Google Scholar
[13]	Chen M J, Yang J R, Shiojiri M 2012 Semicond. Sci. Technol. 27 074005 Google Scholar
[14]	Du X, Mei Z, Liu Z, Guo Y, Zhang T, Hou Y, Zhang Z, Xue Q, Kuznetsov A Y 2009 Adv. Mater. 21 4625 Google Scholar
[15]	王延峰, 谢希成, 刘晓洁, 韩冰, 武晗晗, 连宁宁, 杨富, 宋庆功, 裴海林, 李俊杰 2020 物理学报 69 197801 Google Scholar Wang Y F, Xie X C, Liu X J, Han B, Wu H H, Lian N N, Yang F, Song Q G, Pei H L, Li J J 2020 Acta. Phys. Sin. 69 197801 Google Scholar
[16]	Wu F, Tong X, Zhao Z, Gao J, Zhou Y, Kelly P 2017 J. Alloys Compd. 695 765 Google Scholar
[17]	Fleischer K, Norton E, Mullarkey D, Caffrey D, Shvets I V 2017 Materials 10 1019 Google Scholar
[18]	Zhang K H L, Xi K, Blamire M G, Egdell R G 2016 J. Phys. Condens. Mater. 28 383002 Google Scholar
[19]	Cao R, Deng H X, Luo J W 2019 ACS Appl. Mater. Interfaces 11 24837 Google Scholar
[20]	Dixon S C, Scanlon D O, Carmalt C J, Parkin I P 2016 J. Mater. Chem. C 4 6946 Google Scholar
[21]	Bel Hadj Tahar R, Ban T, Ohya Y, Takahashi Y 1998 J. Appl. Phys. 83 2631 Google Scholar
[22]	Selopal G S, Milan R, Ortolani L, Morandi V, Rizzoli R, Sberveglieri G, Veronese G P, Vomiero A, Concina I 2015 Sol. Energy Mater. Sol. Cells 135 99 Google Scholar
[23]	王延峰, 张晓丹, 黄茜, 杨富, 孟旭东, 宋庆功, 赵颖 2013 物理学报 62 247802 Google Scholar Wang Y F, Zhang X D, Huang Q, Yang F, Meng X D, Song Q G, Zhao Y 2013 Acta Phys. Sin. 62 247802 Google Scholar
[24]	王延峰, 孟旭东, 郑伟, 宋庆功, 翟昌鑫, 郭兵, 张越, 杨富, 南景宇 2016 物理学报 65 087802 Google Scholar Wang Y F, Meng X D, Zheng W, Song Q G, Zhai C X, Guo B, Zhang Y, Yang F, Nan J Y 2016 Acta Phys. Sin. 65 087802 Google Scholar
[25]	Ong K P, Fan X, Subedi A, Sullivan M B, Singh D J 2015 APL Mater. 3 062505 Google Scholar
[26]	Riza M A, Ibrahim M A, Ahamefula U C, Mat Teridi M A, Ahmad Ludin N, Sepeai S, Sopian K 2016 Sol. Energy 137 371 Google Scholar
[27]	Liu Q, Dai J, Zhang X, Zhu G, Liu Z, Ding G 2011 Thin Solid Films 519 6059 Google Scholar
[28]	Liu Q, Jin F, Gao G, Wang W 2017 J. Alloys Compd. 717 62 Google Scholar
[29]	Kumar Y, Kumar R, Asokan K, Choudhary R J, Phase D M, Singh A P 2021 J. Mater. Sci. -Mater. Electron. 32 11835 Google Scholar
[30]	Wei M, Sanchela A V, Feng B, Ikuhara Y, Cho H J, Ohta H 2020 Appl. Phys. Lett. 116 022103 Google Scholar
[31]	Liu Y, Zhou Y, Jia D, Zhao J, Wang B, Cui Y, Li Q, Liu B 2020 J. Mater. Sci. Technol. 42 212 Google Scholar
[32]	Rahman A B A, Sarjadi M S, Alias A, Ibrahim M A 2019 J. Phys:Conf. Ser. 1358 012043 Google Scholar
[33]	Kumar Y, Kumar R, Choudhary R J, Thakur A, Singh A P 2020 Ceram. Int. 46 17569 Google Scholar
[34]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864 Google Scholar
[35]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133 Google Scholar
[36]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[37]	Heyd J, Scuseria G E 2004 J. Chem. Phys. 121 1187 Google Scholar
[38]	Green M A, Prassides K, Day P, Neumann D A 2000 J. Inorg. Mater. 2 35 Google Scholar
[39]	Schumann T, Raghavan S, Ahadi K, Kim H, Stemmer S 2016 J. Vac. Sci. Technol., A 34 050601
[40]	Mizoguchi H, Eng H W, Woodward P M 2004 Inorg. Chem. 43 1667 Google Scholar
[41]	Zhang S B, Wei S H, Zunger A 2001 Phys. Rev. B 63 075205 Google Scholar
[42]	Lany S, Zunger A 2008 Phys. Rev. B 78 235104 Google Scholar
[43]	Singh M K, Hong J W, Karan N K, Jang H M, Katiyar R S, Redfern S A T, Scott J F 2010 J. Phys. Condens. Matter. 22 095901 Google Scholar
[44]	Gao Q, Chen H, Li K, Liu Q 2018 ACS Appl. Mater. Interfaces 10 27503 Google Scholar
[45]	KC S, Rowberg A J E, Weston L, Van de Walle C G 2019 J. Appl. Phys. 126 195701 Google Scholar
[46]	Putz M V, Russo N, Sicilia E 2005 Theor. Chem. Acc. 114 38 Google Scholar
[47]	Huang D, Xu J P, Jiang J W, Zhao Y J, Peng B L, Zhou W Z, Guo J 2017 Phys. Lett. A 381 2743 Google Scholar
[48]	Hu S, Xia B, Yan Y, Xiao Z 2020 Phys. Rev. Mater. 4 115201 Google Scholar
[49]	Schein F L, von Wenckstern H, Grundmann M 2013 Appl. Phys. Lett. 102 092109 Google Scholar
[50]	Arai T, Iimura S, Kim J, Toda Y, Ueda S, Hosono H 2017 J. Am. Chem. Soc. 139 17175 Google Scholar
[51]	Zhang Z, Guo Y, Robertson J 2022 Chem. Mater. 34 643 Google Scholar
[52]	Yan Y, Wei S H 2008 Phys. Status Solidi B 245 641 Google Scholar

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Vol. 72, Issue 1 - 2023-01-05

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First-principles study of SrSnO₃ as transparent conductive oxide

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有效质量	电子	空穴
$ {m}_{001}^{*} $	0.36	1.72
$ {m}_{010}^{*} $	0.32	0.44
$ {m}_{100}^{*} $	0.36	0.48

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First-principles study of SrSnO3 as transparent conductive oxide

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Corresponding author: Huang Dan, danhuang@gxu.edu.cn

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First-principles study of SrSnO₃ as transparent conductive oxide