Abstract
We report the results of a comprehensive study on the structural, electronic and optical properties of the different phases of Bi2Se3. The electronic structure is calculated within the density functional theory based on full‐potential linearized augmented plane wave (LAPW) + local orbitals (lo). Layered crystals of A2VB3VI (A = Bi and B = Se) are known to occur in the Trigonal phase (R‐3m) and transforms to the Orthorhombic phase (Pbnm) under high pressure and temperature. The band structure and the corresponding density of states for trigonal and orthorhombic phase are calculated. To study the effects of structural anisotropy the dynamic dielectric function, reflectance and energy‐loss functions for both phases are calculated. The optical absorption profiles clearly indicate that hexagonal phase has possibility of greater multiple direct and indirect interband transitions compared to the orthorhombic structure.
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