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:

By using the first-principles calculation based on density functional theory, we propose some approaches to improving the efficiency for the photocatalyst Ag2ZnSnS4 from a theoretical aspect. Comparing its band edge positions with those of other similar compounds, we find that Cu, Ge codoping can adjust both the band gaps and band edge positions of Ag2ZnSnS4 at the same time, which can optimize its band structure for water splitting. In addition, Ag2ZnSnS4 has a type-Ⅱ band offset with another photocatalyst CuGaSe2. Preparation of its homojunction can also improve their efficiencies of photocatalysis hydrolyzation.

Keywords:

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.

Authors and contacts

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

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61204104, 11104069, 51271061, 61475045), the Natural Science Foundation of Guangxi Province, China (Grant No. 2014GXNSFCA118002), the Scientific Research Foundation of Guangxi University, China (Grant No. XGZ130718), and the Hunan Provincial Key Laboratory of Photoelectric Information Integration and Optical Manufacturing Technology.

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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 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 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 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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