First Principle Investigation Of Structural, Electronic And Optical Properties Of Cadmium Telluride (Cdte)

Abstract

This study presents a first-principles investigation of the structural, electronic, and optical properties of CdTe using DFT calculations. Different computational methods were used to study the effects of CdTe with Quantum ESPRESSO. Density functional theory within PBE is used to estimate the structure of cadmium telluride (CdTe). To verify calculation accuracy, a convergence test of total energy with regard to cutoff energy and k-point is carried out. After calculating the equilibrium lattice parameter of CdTe, the result shows a good agreement with the experimental value of the percentage error, which is 4% overstated. Using GGA-PBE, the projected band gap values of CdTe are 8.33% incorrect. Furthermore, the optical properties of CdTe were explored, including absorption coefficient, refractive index, and dielectric function, to explain its optical device design. Our results provided valuable information on the optical absorption characteristics and energy levels of CdTe for efficient light harvesting and photon-electron conversion. Overall, our first-principles investigation of the structural, electronic, and optical properties of Cadmium Telluride offers valuable insights into its basic properties and potential applications in semiconductor technology and optoelectronic devices. This study contributes to the understanding of CdTe's characteristics at the atomic scale and provides a foundation for further research and development in the field of semiconductor materials science