First-principles calculation of the electronic structure, elastic and optical properties of LiSn2N3 nitrogen base stable perovskite semiconductor material

Abstract

SemiconductingII-IV-N2 ternaries (for example, Zn2+ and Ge4+ instead of Ga3+) are becoming more common. These heterovalent wurtzite-derived compounds may change metal composition and cation disorder to alter electrical characteristics. this method works with transition metal nitrides formations. One reason group IV transition metals are metallic is because they are often found in nitrides (e.g. TiN). The addition of electropositive low-valence alkaline earth (AE) cations, such as Mg2+, closes the d-shell and promotes semiconductivity. A few metal base derivatives (e.g., SrZrN2, SrHfN2[14]) have been synthesized, however, there is a dearth of data on crystal structure and their functional characteristics. DFT is used in all computations, as executed in the QUANTUM ESPRESSO suite. The gradient corrected Perdew–Burke–Ernzerhof (PBE) functional was used to determine the exchange and correlation energies. Vanderbilt ultrasoft pseudopotentials. are used for the Sn (3d5, 4s2) and N valence electrons (2s2, 2p3). Brillouin zones required 0.01 Ry Methfessel Paxton smearing and a k-point grid of 8 × 8 × 8. This is because the Khon-Sham states are extended in-plane waves with minimized kinetic energy, cutoffs of 500 eV, and 10 times the charge density. The electronic band structure and projection total density of states of a stable perovskite semiconducting material, LiSn2N3, have been estimated (TDOS). The electron band channel (red line) of LiSn2N3 exhibits a direct bandgap of 0.78 eV between the Brillouin zone's G–Z high symmetry sites. These results support the idea that LiSn2N3 might be utilized to create customizable high stability solar cells findings.