The first principle study: Electronic and optical properties in Bi2Se3

The crystal structure of Bi2Se3 using ab initio calculations have been investigated using density functional theory (DFT). According to the atomic positions provided by the previous literature, we were able to construct a lattice structure using visualization software Material Studio. This structure is found in rhombohedral, of the space group D53d with R3m (#166) and lattice parameter of a = b = 4.143 Å, c = 28.836 Å, and the bond angle of α = β = 90°, γ = 120°, while treating the exchange-correlation potential with the general gradient Approximations (GGA) method. The structural calculations were performed to investigate, the electronic, charge density, optical, and phonon properties. To conclude, the partial density of state plots indicates the material properties near to the fermi level determined by the p state orbitals.