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

Rui Bing Luo, Wei Zeng, Bin Tang, Mi Zhong, Qi Jun Liu

科研成果: 期刊稿件文章同行评审

3 引用 (Scopus)

摘要

In this paper, crystal structures, effective masses, electronic and optical properties of B6Ch (Ch = O, S, Se, Te) are studied within density functional theory (DFT). The band structures show that B6O, B6S and B6Se are semiconductors, while the zero-bandgap B6Te displays metallic properties. Moreover, the optical properties involving absorption coefficients, refractive index and extinction coefficients of B6Ch are shown and analyzed. The obtained results lead to a conclusion that B6Ch 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.

源语言英语
文章编号114423
期刊Solid State Communications
336
DOI
出版状态已出版 - 10月 2021

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