DefinePK

Abstract

Bismuth selenide (Bi2Se3) is a van der Waals compound which has been excellently reported as thermoelectric material. Linear dispersion near Fermi energy level is an exciting feature to consider, a promising candidate for photonic device within broadband wavelengths. For this application, detailed knowledge of its structural, electronic and optical properties is very essential. The electronic properties were determined by density functional theory (DFT) calculations implemented in Quantum-Espresso simulation package which uses plane wave basis and pseudopotential for the core electrons. Optical properties are computed by solving Bethe-Salpeter equation of many-body perturbation theory (MBPT) as implemented in Yambo code. The band structure results show the semi conducting behavior of Bi2Se3. Taken into account the effects of electron-hole interaction by solving Bethe-Salpeter equation, the calculated optical properties are in better agreement with available experimental results. The exciton energy shows that the title material can absorb light within infrared region.