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BIBTEX RIS

First-principles study of energy band gap of single-layer Mo 1− x Cr x S 2

2016; Institute of Physics; Volume: 55; Issue: 2 Linguagem: Inglês

10.7567/jjap.55.028003

ISSN

1347-4065

Autores

Akiko Ueda, Syuta Honda, Hiroshi Imamura,

Tópico(s)

MXene and MAX Phase Materials

Resumo

Abstract The electronic structures of single-layer Mo 1− x Cr x S 2 are calculated by the spin-polarized density functional method. Single-layer Mo 1− x Cr x S 2 exhibits a direct band gap for any Cr concentration ( x ). The energy band gap monotonically decreases as a function of x and takes an ideal value for photovoltaic applications at x ≃ 0.23.

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