A First Principle investigation for Structural, Electronic and Mechanical Properties of α-Mg3N2

In this research, the LCAO technique is employed to explore the structural, mechanical, as well as electronic characteristics of the α-Mg3N2 material. The study utilizes the GGA approach within the framework of Density Functional Theory (DFT) to optimize geometrical parameters and characterize the material's structural attributes. The findings indicate that α-Mg3N2 demonstrates semiconducting behavior, as inferred from its electronic properties. With an energy band gap aligning with the optimal range of the solar spectrum, α-Mg3N2 is identified as a potential candidate for photovoltaic applications. A comprehensive analysis of elastic properties, including bulk modulus, shear modulus, Young’s modulus, with Poisson’s ratio, has been conducted. Additionally, the anisotropic nature of Young’s modulus, linear compressibility has been evaluated via ELATE software, revealing the predetermined elastic anisotropy of the α-Mg3N2 compound.