Electronic structures and optical properties of SnSe2(1−x)O2x alloys

• Published in: Computational materials science Vol. 95; pp. 712 - 717
• Main Authors: Xia, Congxin, An, Jiao, Wei, Shuyi, Jia, Yu, Zhang, Qiming
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.12.2014; Elsevier
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional theory; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity; Optical properties; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Other inorganic compounds; Physics; SnSe2(1−x)O2x; SnSe2(1−x)O2x; Density functional theory; Optical properties; Band structure; SnSe; Nonstoichiometry; O; Tin Oxyselenides; Dielectric function; Energy gap; Anisotropy; Van der Waals interaction; Density functional method; Absorption spectra
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2014.07.002

[Display omitted] •The energy band engineering are investigated by the first-principles calculations.•The band gap of SnSe2(1−x)O2x alloys decreases when the oxygen concentration increases.•The dielectric functions and optical absorptions are anisotropic in the SnSe2(1−x)O2x alloys.•The SnSe2(1−x)O2x alloys may serve as a promising candidate for near-infrared optical applications. Based on density functional theory, the electronic structures and optical properties of SnSe2(1−x)O2x alloys are investigated for the first time. Numerical results show that when oxygen concentration x increases (x⩽0.125), the band gap values of SnSe2(1−x)O2x alloys can be decreased from 1.03 to 0.77eV, and the gap states are absent. The dielectric functions and optical absorptions are anisotropic in the SnSe2(1−x)O2x alloys. Moreover, the oxygen substitution of selenium affects obviously the optical properties along the x–y plane in the SnSe2(1−x)O2x alloys. These results are interesting and indicate that the SnSe2(1−x)O2x alloys with tunable band gap may serve as a promising candidate for near-infrared optical applications.