Abstract 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… Click to show full abstract
Abstract 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.
               
Click one of the above tabs to view related content.