Investigation of Structural, Electronic, and Optical Characteristics of a Novel Perovskite Halide, Mg3AsCl3, for Electronic Applications

In the present research article, the structural, electronic, and optical characteristics of a novel perovskite halide, Mg3AsCl3, for a broad range of applications are thoroughly investigated. The characteristics of Mg3AsCl3 perovskite are investigated via the use of the generalized gradient approximation (GGA), Perdew–Burke–Ernzerhof and Heyd–Scuseria–Ernzerhof (HSE06) functionals, which are employed in conjunction with the linear combination of atomic orbital calculator. The structural, electrical, and optical characteristics of the material are investigated using density‐functional theory. In this study of the electronic characteristics, it is found that Mg3AsCl3 exhibits an indirect energy bandgap of 2.49 eV with GGA and 3.54 eV with HSE06. The complex band structure exhibits characteristics that indicate the presence of evanescent waves, which are characterized by a layer separation of 5 Å. The report in this research presents reflectivity values of 0.06328 and 0.02971 with GGA and HSE06 functionals, respectively. The reported values of the extinction coefficient are 3.36487 × 10−5 and 2.07389 × 10−5 calculated with GGA and HSE06 functionals. The value reported for the real dielectric function Re[ε] is 2.79625 with GGA and 2.00658 with HSE06. Overall, in these findings, an overview is given that Mg3AsCl3 holds potential as a candidate for use in a wide range of electronic device applications.