Structural, electronic and optical properties of CdTiX2 (X = N and P): A first principles density functional theory investigation

Abstract

In the present paper, we have proposed new ternary materials CdTiN2 and CdTiP2 with body centered tetragonal structure. We have studied the structural, electronic, and optical properties of the proposed compounds with the help of the first principles density functional theory. The calculated electronic band structure shows that these compounds show indirect band gap of 1.089 eV and 0.359 eV for the compounds CdTiN2 and CdTiP2 respectively and hence it is concluded that these compounds are semiconducting nature. The optical properties such as the reflectivity, absorption, refractive index, real and imaginary part of dielectric function, optical conductivity, electronic energy loss function shows that studied compounds CdTiN2 and CdTiP2 may be promising materials for optoelectronic devices and the photoelectric solar cells.