Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4

被引:455
作者
Chen, Shiyou [1 ,2 ,4 ]
Gong, X. G. [1 ,2 ]
Walsh, Aron [5 ]
Wei, Su-Huai [3 ]
机构
[1] Fudan Univ, Lab Computat Phys Sci, Shanghai 200433, Peoples R China
[2] Fudan Univ, Surface Phys Lab, Shanghai 200433, Peoples R China
[3] Natl Renewable Energy Lab, Golden, CO 80401 USA
[4] E China Normal Univ, Lab Polar Mat & Devices, Shanghai 200241, Peoples R China
[5] UCL, Dept Chem, London WC1E 6BT, England
关键词
antisite defects; copper compounds; crystal structure; impurity states; precipitation; solar cells; stoichiometry; ternary semiconductors; thermodynamics; thin film devices; vacancies (crystal); zinc compounds; PHOTOVOLTAICS; NANOCRYSTALS; SURFACES; CUINSE2;
D O I
10.1063/1.3275796
中图分类号
O59 [应用物理学];
学科分类号
摘要
Cu2ZnSnS4 is one of the most promising quaternary absorber materials for thin-film solar cells. Examination of the thermodynamic stability of this quaternary compound reveals that the stable chemical potential region for the formation of stoichiometric compound is small. Under these conditions, the dominant defect will be p-type Cu-Zn antisite, which has an acceptor level deeper than the Cu vacancy. The dominant self-compensated defect pair in this quaternary compound is [Cu-Zn(-)+Zn-Cu(+)](0), which leads to the formation of various polytype structures of Cu2ZnSnS4. We propose that to maximize the solar cell performance, growth of Cu2ZnSnS4 under Cu-poor/Zn-rich conditions will be optimal, if the precipitation of ZnS can be avoided by kinetic barriers.
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页数:3
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共 22 条
[1]   Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds [J].
Chen, Shiyou ;
Gong, X. G. ;
Walsh, Aron ;
Wei, Su-Huai .
PHYSICAL REVIEW B, 2009, 79 (16)
[2]   Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights [J].
Chen, Shiyou ;
Gong, X. G. ;
Walsh, Aron ;
Wei, Su-Huai .
APPLIED PHYSICS LETTERS, 2009, 94 (04)
[3]   Cu2ZnSnS4 thin film solar cells from electroplated precursors: Novel low-cost perspective [J].
Ennaoui, A. ;
Lux-Steiner, M. ;
Weber, A. ;
Abou-Ras, D. ;
Koetschau, I. ;
Schock, H. -W. ;
Schurr, R. ;
Hoelzing, A. ;
Jost, S. ;
Hock, R. ;
Voss, T. ;
Schulze, J. ;
Kirbs, A. .
THIN SOLID FILMS, 2009, 517 (07) :2511-2514
[4]   Synthesis of Cu2ZnSnS4 Nanocrystal Ink and Its Use for Solar Cells [J].
Guo, Qijie ;
Hillhouse, Hugh W. ;
Agrawal, Rakesh .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (33) :11672-+
[5]   Development of CZTS-based thin film solar cells [J].
Katagiri, Hironori ;
Jimbo, Kazuo ;
Maw, Win Shwe ;
Oishi, Koichiro ;
Yamazaki, Makoto ;
Araki, Hideaki ;
Takeuchi, Akiko .
THIN SOLID FILMS, 2009, 517 (07) :2455-2460
[6]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
[7]   Optical properties of Cu2ZnSnS4 thin films prepared by sol-gel and sulfurization method [J].
Miyamoto, Yusuke ;
Tanaka, Kunihiko ;
Oonuki, Masatoshi ;
Moritake, Noriko ;
Uchiki, Hisao .
JAPANESE JOURNAL OF APPLIED PHYSICS, 2008, 47 (01) :596-597
[8]   Sprayed films of stannite Cu2ZnSnS4 [J].
Nakayama, N ;
Ito, K .
APPLIED SURFACE SCIENCE, 1996, 92 :171-175
[9]   SUPER-CELL STRUCTURE OF SEMICONDUCTORS [J].
PAMPLIN, BR .
NATURE, 1960, 188 (4745) :136-137
[10]   ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].
PERDEW, JP ;
CHEVARY, JA ;
VOSKO, SH ;
JACKSON, KA ;
PEDERSON, MR ;
SINGH, DJ ;
FIOLHAIS, C .
PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687