光催化半导体Ag2ZnSnS4的第一性原理研究

黄丹; 鞠志萍; 李长生; 姚春梅; 郭进

doi:10.7498/aps.63.247101

摘要

通过基于密度泛函理论的第一性原理计算, 对光催化水解半导体Ag2ZnSnS4的改性方案做了理论研究. 在与同类化合物的带边位置比较后发现, Cu与Ge共掺杂能够在Ag2ZnSnS4中实现禁带宽度和带边位置的双重调节, 从而使其能带结构优化到光催化水解最为理想的状态. 另外, CuGaSe2 可与Ag2ZnSnS4形成type-Ⅱ型带阶结构, 制备它们的异质结同样可用于提升其光催化水解性能.

关键词:

作者及机构信息

1.
湖南文理学院物理与电子科学学院, 常德 415000;

2.
广西大学物理科学与工程技术学院, 广西高校新能源材料及相关技术重点实验室, 南宁 530004

基金项目: 国家自然科学基金(批准号: 61204104, 11104069, 51271061, 61475045)、广西自然科学基金(批准号: 2014GXNSFCA118002)、广西大学科研基金(批准号: XGZ130718)和湖南省光电信息集成与光学制造技术重点实验室资助的课题.

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施引文献

[1]	Chen X B, Shen S H, Guo L J, Mao S S 2010 Chem. Rev. 110 6503
[2]	Tong H, Ouyang S X, Bi Y P, Umezawa N, Oshikiri M, Ye J H 2012 Adv. Mater. 24 229
[3]	Ping Y, Rocc D, Galli G 2013 Chem. Soc. Rev. 42 2437
[4]	van de Walle C G, Neugebauer J 2003 Nature 423 626
[5]	Gai Y Q, Li J B, Li S S, Xia J B, Wei S H 2009 Phys. Rev. Lett. 102 036402
[6]	Khaselev O, Turner J A 1998 Science 280 425
[7]	Yin W J, Tang H W, Wei S H, Al-Jassim M M, Turner J, Yan Y F 2010 Phys. Rev. B 82 045106
[8]	Chen X B, Mao S S 2007 Chem. Rev. 107 2891
[9]	Li Z B, Wang X, Fan S W 2014 Acta Phys. Sin. 63 157102 (in Chinese) [李宗宝, 王霞, 樊帅伟 2014 物理学报 63 157102]
[10]	Li Z B, Wang X, Jia L C 2013 Acta Phys. Sin. 62 203103 (in Chinese) [李宗宝, 王霞, 贾礼超 2013 物理学报 62 203103]
[11]	Zheng S K, Wu G H, Liu L 2013 Acta Phys. Sin. 62 043102 (in Chinese) [郑树凯, 吴国浩, 刘磊 2013 物理学报 62 043102]
[12]	Li W, Wei S H, Duan X M 2014 Chin. Phys. B 23 027305
[13]	Wang Q, Liang J F, Zhang R H, Li Q, Dai J F 2013 Chin. Phys. B 22 057801
[14]	Zhang K, Guo L J 2013 Catal. Sci. Technol. 3 1672
[15]	Wang C H, Cheng K W, Tseng C J 2011 Sol. Energy Mater. Sol. Cells 95 453
[16]	Tseng C J, Wang C H, Cheng K W 2012 Sol. Energy Mater. Sol. Cells 96 33
[17]	Wang H L, Zhang L S, Chen Z G, Hu J Q, Li S J, Wang Z H, Liu J S, Wang X C 2014 Chem. Soc. Rev. 43 5234
[18]	Cheng K W, Liu P H 2011 Sol. Energy Mater. Sol. Cells 95 1859
[19]	Cheng Q, Peng X H, Chan C K 2013 Chem. Sus. Chem. 6 102
[20]	Huang D, Persson C 2014 Chem. Phys. Lett. 591 189
[21]	Li K, Chai B, Peng T Y, Mao J, Zan L 2013 RSC Adv. 3 253
[22]	Sasamura T, Osaki T, Kameyama T, Shibayama T, Kudo A, Kuwabata S, Torimoto T 2012 Chem. Lett. 41 1009
[23]	Yeh L Y, Cheng K W 2014 Thin Solid Films 558 289
[24]	Tsuji I, Shimodaira Y, Kato H, Kobayashi H, Kudo A 2010 Chem. Mater. 22 1402
[25]	Ikeda S, Nakamura T, Harada T, Matsumura M 2010 Phys. Chem. Chem. Phys. 12 13943
[26]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[27]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[28]	Perdew J P, Burke K 1996 Phys. Rev. Lett. 77 3865
[29]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[30]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[31]	Chen S Y, Gong X G, Walsh A, Wei S H 2011 Physics 40 248 (in Chinese) [陈时友, 龚新高, Aron Walsh, 魏苏淮 2011 物理 40 248]
[32]	Walsh A, Chen S Y, Wei S H, Gong X G 2012 Adv. Energy Mater. 2 400
[33]	Chen S Y, Gong X G, Walsh A, Wei S H 2009 Appl. Phys. Lett. 94 041903
[34]	Scanlon D O, Watson G W 2011 Phys. Chem. Chem. Phys. 13 9667
[35]	Walsh A, Da Silva J L F, Wei S H 2008 Phys. Rev. B 78 075211
[36]	Burton L A, Walsh A 2013 Appl. Phys. Lett. 102 132111
[37]	Dandrea R G, Duke C B, Zunger A 1992 J. Vac. Sci. Technol. B 10 1744
[38]	Zhao Y J, Zunger A 2004 Phys. Rev. B 69 104422
[39]	Zhang S B, Wei S H, Zunger A 2000 Phys. Rev. Lett. 84 1232
[40]	Chen S Y, Walsh A, Gong X G, Wei S H 2013 Adv. Mater. 25 1522
[41]	Chen S Y, Gong X G, Walsh A, Wei S H 2010 Appl. Phys. Lett. 96 021902
[42]	Shi L, Yin P Q 2013 Dalton Trans. 42 13607
[43]	Khyzhun O Y, Ocheretova V A, Fedorchuk A O, Parasyuk O V 2014 Opt. Mater. 36 1396
[44]	Marsen B, Cole B, Miller E L 2008 Sol. Energy Mater. Sol. Cells 92 1054
[45]	Moriya M, Minegishi T, Kumagai H, Katayama M, Kubota J, Domen K 2013 J. Am. Chem. Soc. 135 3733
[46]	Glatzel Th, Fuertes Marrón D, Schedel-Niedrig Th, Sadewasser S, Lux-Steiner M Ch 2002 Appl. Phys. Lett. 81 2017
[47]	Arushanov E, Siebentritt S, Schedel-Niedrig T, Lux-Steiner M Ch 2006 J. Appl. Phys. 100 063715
[48]	Jaffe J E, Zunger A 1984 Phys. Rev. B 29 1882

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光催化半导体Ag2ZnSnS4的第一性原理研究

摘要

作者及机构信息

1.
湖南文理学院物理与电子科学学院, 常德 415000;

2.
广西大学物理科学与工程技术学院, 广西高校新能源材料及相关技术重点实验室, 南宁 530004

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光催化半导体Ag2ZnSnS4的第一性原理研究

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First-principles study of Ag2ZnSnS4 as a photocatalyst

1.
College of Physics and Electronic Sciences, Hunan University of Arts and Science, Changde 415000, China;

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

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光催化半导体Ag2ZnSnS4的第一性原理研究

摘要

作者及机构信息

1. 湖南文理学院物理与电子科学学院, 常德 415000; 2. 广西大学物理科学与工程技术学院, 广西高校新能源材料及相关技术重点实验室, 南宁 530004

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光催化半导体Ag2ZnSnS4的第一性原理研究

English Abstract

First-principles study of Ag2ZnSnS4 as a photocatalyst

1. College of Physics and Electronic Sciences, Hunan University of Arts and Science, Changde 415000, China; 2. Key Laboratory of Novel Energy Materials and Related Technology of Guangxi Colleges and Universities, College of Physics Science and Technology, Guangxi University, Nanning 530004, China

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1.
湖南文理学院物理与电子科学学院, 常德 415000;

2.
广西大学物理科学与工程技术学院, 广西高校新能源材料及相关技术重点实验室, 南宁 530004

1.
College of Physics and Electronic Sciences, Hunan University of Arts and Science, Changde 415000, China;

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