Electronic structures, effective masses and optical properties of B6Ch (Ch=O, S, Se, Te) based on DFT study. (October 2021)

• Record Type: Journal Article
• Authors: Luo, Rui-Bing; Zeng, Wei; Tang, Bin; Zhong, Mi; Liu, Qi-Jun
• Is Part Of: Solid state communications. Volume 336(2021)
• Publication Date: 2021-10
• Subjects: Density functional theory -- Chalcogen substitution -- Electronic structures -- Optical properties; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2021.114423
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: In this paper, crystal structures, effective masses, electronic and optical properties of B6 Ch (Ch = O, S, Se, Te) are studied within density functional theory (DFT). The band structures show that B6 O, B6 S and B6 Se are semiconductors, while the zero-bandgap B6 Te displays metallic properties. Moreover, the optical properties involving absorption coefficients, refractive index and extinction coefficients of B6 Ch are shown and analyzed. The obtained results lead to a conclusion that B6 Ch results in heavier effective masses and poor transparency. This is explained by the fact that the s orbitals of anion will cause lower dispersion of band edge and influence its positions. Highlights: Explore that B6 O, B6 S and B6 Se are p-type TCO while B6 Te is metal. Offer evidence that chalcogen substitution narrow the band gaps of B6 Ch. Discover the dispersion of the top of the valence band affects its band edge position.