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First‐principles calculation of Cu 2 SnS 3 and related compounds
Author(s) -
Shigemi Akio,
Maeda Tsuyoshi,
Wada Takahiro
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201400346
Subject(s) - monoclinic crystal system , van der waals force , density functional theory , hybrid functional , band gap , space (punctuation) , crystal structure , space group , electronic structure , group (periodic table) , crystallography , chemistry , materials science , computational chemistry , condensed matter physics , physics , x ray crystallography , quantum mechanics , molecule , computer science , organic chemistry , operating system , diffraction
We evaluate the electronic structures of Cu 2 SnS 3 (CTS) and related compounds, Cu 2 GeS 3 (CGS), Cu 2 SiS 3 (CSS), Cu 2 SnSe 3 (CTSe), Cu 2 GeSe 3 (CGSe), and Cu 2 SiSe 3 (CSSe), using a first‐principles calculation. To determine band‐gap energy, E g , without use of the reported crystal structure, we used the Heyd–Scuseria–Ernzerhof (HSE) screened hybrid density functional after geometry optimization by a DFT‐D2 approach in consideration of the van der Waals (vdW) forces. The E g values of the monoclinic CTS and related compounds with a space group of Cc were calculated using the HSE functional with α = 0.32. The determined E g values were 0.88 eV for CTS, 1.54 eV for CGS, 2.87 eV for CSS, 0.45 eV for CTSe, 0.72 eV for CGSe, and 1.72 eV for CSSe. Additionally, we discuss the reason for the difference in E g between CTS and related compounds from density of states (DOS).