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.

在本文中，B ₆ Ch（Ch = O、S、Se、Te）的晶体结构、有效质量、电子和光学性质在密度泛函理论（DFT）中进行了研究。能带结构表明B ₆ O、B ₆ S 和B ₆ Se 是半导体，而零带隙B ₆ Te 显示出金属特性。此外，还显示并分析了 B ₆ Ch 的吸收系数、折射率和消光系数等光学特性。所得结果得出的结论是 B ₆Ch 导致更重的有效质量和较差的透明度。这是因为阴离子的 s 轨道会导致带边缘的分散性降低并影响其位置。