Structural and optical characteristics of BeSiN2 chalcopyrite.

In this paper, we determined the structural and optoelectronic properties of BeSiN2 chalcopyrite to explore its role in a photovoltaic material. The structural, optical and electronic properties of BeSiN2 are determined by using DFT approach which is based on the Wien2k code. The first principle method has been executed by considering Tran-Blaha modified Becke Johnson potential approximation (TB-mBJ). The BeSiN2 electronic properties are determined by analysing its band structure and density of states. Our results predict that the BeSiN2 exhibits direct band gap nature with 3.583 eV value. The optical properties of BeSiN2 are explained through some parameters like dielectric function, absorption coefficient, reflectivity and refraction. [ABSTRACT FROM AUTHOR]