TY - JOUR
T1 - Electronic structures, effective masses and optical properties of B6Ch (Ch=O, S, Se, Te) based on DFT study
AU - Luo, Rui Bing
AU - Zeng, Wei
AU - Tang, Bin
AU - Zhong, Mi
AU - Liu, Qi Jun
N1 - Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/10
Y1 - 2021/10
N2 - 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.
AB - 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.
KW - Chalcogen substitution
KW - Density functional theory
KW - Electronic structures
KW - Optical properties
UR - http://www.scopus.com/inward/record.url?scp=85108401542&partnerID=8YFLogxK
U2 - 10.1016/j.ssc.2021.114423
DO - 10.1016/j.ssc.2021.114423
M3 - 文章
AN - SCOPUS:85108401542
SN - 0038-1098
VL - 336
JO - Solid State Communications
JF - Solid State Communications
M1 - 114423
ER -