First‐principles calculation of Cu2SnS3 and related compounds. Issue 6 (7th April 2015)

• Record Type: Journal Article
• Authors: Shigemi, Akio; Maeda, Tsuyoshi; Wada, Takahiro
• Is Part Of: Physica status solidi. Volume 252:Issue 6(2015:Jun.)
• Page Start: 1230
• Page End: 1234
• Publication Date: 2015-04-07
• Subjects: Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201400346
• Languages: English
• ISSNs: 0370-1972

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <sec id="pssb201400346-sec-0001" sec-type="section"> <p>We evaluate the electronic structures of Cu₂SnS₃ (CTS) and related compounds, Cu₂GeS₃ (CGS), Cu₂SiS₃ (CSS), Cu₂SnSe₃ (CTSe), Cu₂GeSe₃ (CGSe), and Cu₂SiSe₃ (CSSe), using a first‐principles calculation. To determine band‐gap energy, <italic>E</italic>_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 <italic>E</italic>_g values of the monoclinic CTS and related compounds with a space group of <italic>Cc</italic> were calculated using the HSE functional with <italic>α</italic> = 0.32. The determined <italic>E</italic>_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 <italic>E</italic>_g between CTS and related compounds from density of states (DOS).</p> </sec> </abstract>