Cu-based novel transition-metals chalcogenides for advanced optoelectronic and thermoelectric devices: first-principles study

Abstract

Copper-containing ternary transition-metals chalcogenides semiconductors are remarkable for their potential usage in optical and electronic devices. Here density functional theory calculations are used to study the structural, optoelectronic, and thermoelectric properties of ternary Cu2WZ4 (Z = S, Se) materials. To accurately account for the strongly linked electronic combinations, advanced TB-mBJ approximations were used for these calculations. The formation energies are computed to predict their stability. The predicted band structure features well support the density of states calculations and verify semiconducting behavior in these studied materials. Moreover, for potential employment in optoelectronic devices, we calculated the optical parameters such as the dielectric function's constituents, absorption coefficients, energy loss functions, reflectivity, and refractive index. The thermoelectric results revealed that the materials are suitable for thermoelectric applications. The development of remarkable and integrated semiconductor devices along with their applications would primarily benefit through these investigations.

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

“…The knowledge about the electronic band structures and the contribution of each atom orbital vital role in the electronic density of state calculation [55]. Figures 2(a)-(c) displays the partial density of states (PDOS) and total density of states (TDOS), which are related to the band structure.…”