The First Principle Investigation for the Structural and Optoelectronics Properties of Tetragonal Compound CaCN₂

Abstract

The present study deals with the structural, electronic and optical properties of CaCN2 ternary compound. For the computation of structural, electronic and optical properties of the CaCN2, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) exchange correlation within the framework of density functional theory as available in Wien2k code is used. Wien2k code is based on full potential linearized augmented plane wave method. The electronic properties are investigated in terms of energy band structure, partial and total density of states. Our investigation reveals the direct band gap nature of CaCN2 with band gap of 1.66 eV. The optical behaviour CaCN2 is explained through dielectric tensor, absorption, reflection and refraction spectra which show the utility of this compound in photovoltaic applications.

First-Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds

“…Other studies have been carried out on ABC 2 -type ternary compounds by replacing the copper element with other elements. For instance, Khan et al [19] investigated the structural, electronic, and optical properties of ternary CaCN 2 compound by using the DFT, where in their deduction from the study, the results showed that the compound had properties that are suitable for utilization in the photovoltaic applications. Additionally, optical properties of SrSiP 2 and CaSiP 2 compounds by using the DFT approach have been investigated [20].…”

Structural, electronic, mechanical and optical properties of K2CuX (X=As, Sb) Ternary Compounds

“…Other studies have been carried out on ternary chalcopyrite compounds by replacing the copper element with other elements. For instance; K Khan et al [13] investigated the structural, electronic, and optical properties of ternary CaCN 2 compound using DFT. Predictions from this study showed that the compound could be utilized for photovoltaic applications.…”

“…Predictions from this study showed that the compound could be utilized for photovoltaic applications. Additionally, optical properties of SrSiP 2 and CaSiP 2 compounds using the DFT approach have been investigated [13]. Elements such as gold, silver, and aluminum among others have also been investigated as a replacement for copper for potential optoelectronic and photovoltaic applications [14]- [16].…”