Investigation of structural, optical, and thermal properties of indium nitride in high pressure phases

Abstract

In this paper, the structural, electronic, optical, and thermal properties of indium nitride in the pressure phases are investigated. The calculations are performed using the pseudopotential method in the framework of density functional theory and by using the quantum-espresso Package. In the calculations, the exchange-correlation terms of LDA, GGA, and PBE0 approximation are used. The results show that indium nitride retains its semiconducting properties under the pressure phase and has a static refractive index of 2.75. And the largest part in the valence band is related to the orbital s of the N atom and in the conduction band is to the orbitals of s and p of the In atom. The results of the optical properties show that the band structure approximation corresponds to the imaginary contribution of the dielectric function as well as the approximate equality of the bandgap to the optical bandgap. The results are consistent with other available data.

Keywords

• density functional theory
• indium nitride
• band gap
• optical gap