Theoretical investigation on structural transformation of TiN to HfN monolayer: A first principles study

Abstract

Abstract The comparative study of structural transformation of two-dimensional TiN monolayer into HfN monolayer is presented in this paper. The structural, electronic, magnetic, and optical properties of the proposed system were analyzed based on the first principles of density functional theory. The obtained results indicate that unlike the conventional monolayer of TiN and HfN, the proposed system configuration of Ti16-xHfxN16 ( x ∈ 0 , 4 , 16 ) possesses a direct band gap, higher conductivity, improved optical behavior, and magnetic moment. It can be concluded that the transformation of TiN monolayer to HfN monolayer opens up new possibilities for many optoelectronic and biomedical applications.