First principle study of structural, electronic, optical and electric properties of Ag2ZnGeX4(S, Se)

被引：8

作者：

Nainaa, Fatima Zahra ^{[1
]}

Bekkioui, Naoual ^{[1
]}

Abbassi, Abderrahman ^{[2
]}

Ez-Zahraouy, Hamid ^{[1
]}

机构：

[1] Univ Mohammed V Rabat, Sci 23Fac, Dept Phys, LaMCScI, Rabat, Morocco

[2] Univ Privee Marrakech, Km 13,Route Amizmiz, Marrakech 42312, Morocco

来源：

COMPUTATIONAL CONDENSED MATTER | 2019年 / 19卷

关键词：

Ag (2) ZnGeX4(S Se) semiconductor; WIEN2K; Photovoltaic application; Optical properties; Density functional theory; CU(IN; GA)SE-2; SOLAR-CELLS; CU2ZNSNS4; PHOTOVOLTAICS; EFFICIENCIES; DEPOSITION; DISPERSION; ROUTES; FILMS;

D O I：

10.1016/j.cocom.2019.e00364

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Equilibrium kesterite structure (KS) and stannite structure (SS) of Ag2ZnGeS4 and Ag2ZnGeSe4 have been investigated using density functional theory (DFT) within Wien2k code based on the generalized gradient approximation (GGA) and the modified Becke-Johnson exchange potential (mBJ). We find that the four compounds are p-type semiconductors with a direct band gap of 1.66eV for Ag2ZnGeS4 kesterite structure, 1.523eV for Ag2ZnGeS4 stannite structure, 1.63eV for Ag2ZnGeSe4 kesterite structure and 1.14eV for Ag2ZnGeSe4 stannite structure. Furthermore, the calculations of the electronic and optical properties of the compounds show a large wavelength absorption in the ultraviolet range. Moreover, the results obtained for Ag2ZnGeX4(S, Se) have subsequently been subjected to a comparative study, whereby the experimental and theoretical results of Cu2ZnSnS4 (CZTS) belonging to the same chalcogenide family, have been adopted. (C) 2019 Elsevier B.V. All rights reserved.

引用

页数：12

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