Study of structural, electronic and optoelectronic properties of the Half Heusler LiMgZ (Z = N, P or Sb) materials: DFT and TDDFT approaches

Abstract

In this paper, we illustrate the structural, electronic, and optoelectronic properties of LiMgZ (Z = N, P or Sb) half-materials using two methods: DFT and TDDFT. To achieve this goal, we have performed the DFT method under the Quantum Espresso package. Both calculation methods have been done under the approximations: GGA-PBE. In order to determine the optimized lattice parameters of each studied compound, the total energies have been calculated as a function of this parameter. The obtained results show that all the studied compounds are indirect band gap semiconductors, except for the LiMgSb material which shows a direct band gap. Moreover, the calculated band gap energy values are 2.30 eV, 2.15 eV, and 1.1 eV for LiMgP, LiMgN, and LiMgSb respectively. It is clear that this latter compound is more suitable for photovoltaic applications.