Optoelectronic features of NbCu3Q4 (Q = S, Se) for p-type transparent conducting application: DFT and HSE06

Abstract

With a purpose to look for valuable material in optoelectronic industries that have many applications in optical properties at low cost, we have explored ternary chalcogenides. NbCu3Q4 (Q= S, Se) crystals have caused enhanced interest due to their potential as transparent materials. We used the state of art of density functional theory based on HSE06 screened hybrid functional. Throughout the work, we make a comparison with the electronic structure and the optical response of NbCu3S4 and NbCu3Se4. We reported the indirect band gaps of 2.51 eV and 2.15 eV for NbCu3S4 and NbCu3Se4 respectively. A full depiction of the atom/orbitals have been observed across the densities of states (total and partial). Optical properties were computed, described and contrasted in order to assess the potential application of NbCu3Q4 (Q= S, Se) compounds. Consequently, the investigated compounds can be used in optoelectronics and p-type transparent conducting materials.