Abstract
In the quest of the origin of direct and indirect nature of bandgap of zinc-blende (ZB) phase Boron Antimonide and Bismuth (BSb, BBi), a systematic density functional theory (DFT) calculation is carried out, considering the full-potential linearized augmented plane wave (FPLAPW) basis sets in the Modified Becke-Johnson (mBJ) exchange correlation (XC) potential. Including the Generalized Gradient Approximation Perdew-Burke-Ernzerh (PBEsol) XC functional, a fully relaxed and optimized lattice constants, (5.23, and 5.52 Å) are obtained for BSb and BBi respectively. The optimized lattice constant serves as a basis for the calculation of optoelectronic properties like electronic density of state (DOS), band diagram, and optical absorption coefficient. The BSb offers a wider direct (Γ-Γ) bandgap of 2.804 eV compared to the indirect (Γ-X) one of 0.997 eV, while BBi exhibits a narrower direct (Γ-Γ) bandgap of 422 meV compared to the indirect (Γ-X) one of 1.046 eV. The computed total and partial DOS (TDOS, PDOS) brings out the better insight for foundation of indirect and direct nature of bandgap in BSb and BBi respectively. The calculated optical absorption spectra is in consistent with this direct and indirect nature of bandgap of BSb and BBi. Consequently, BSb become a promising contender for photovoltaic applications and BBi for IR application.
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