First-principles study of defect formation in the photovoltaic semiconductor Cu2SnS3 for comparison with Cu2ZnSnS4 and CuInSe2. (11th March 2016)

• Record Type: Journal Article
• Authors: Nishihara, Hironori; Maeda, Tsuyoshi; Shigemi, Akio; Wada, Takahiro
• Is Part Of: Japanese journal of applied physics. Volume 55:Number 4(2016:Apr.)Supplement 4
• Publication Date: 2016-03-11
• Subjects: Physics -- Periodicals; 621.05
• DOI: 10.7567/JJAP.55.04ES08
• Languages: English
• ISSNs: 0021-4922

Abstract

Abstract: The formation energies of neutral Cu, Sn, and S vacancies in monoclinic Cu2 SnS3 were calculated by first-principles pseudopotential calculations using plane-wave basis functions in typical points in a schematic ternary phase diagram of a Cu–Sn–S system. The formation energy of a Cu atom vacancy in Cu2 SnS3 under the Cu-poor condition has been calculated to be 0.23 eV, which is considerably smaller than those of Sn and S vacancies in Cu2 SnS3 . The results have been compared with those in Cu2 SnZnS4 and CuInSe2 calculated with the same version of program code. The formation energy of a Cu atom vacancy in Cu2 SnS3 under the Cu-poor condition is smaller than those for Cu2 SnZnS4 (0.40 eV) and CuInSe2 (0.50 eV). The results indicate that Cu vacancies are easily formed in Cu2 SnS3 under the Cu-poor condition as is the case with Cu2 ZnSnS4 and CuInSe2 . In this respect, Cu2 SnS3 has the appropriate character of a light-absorbing material for thin-film solar cells, as is the case with Cu2 ZnSnS4 and CuInSe2 .