Integrated Optoelectronic Mechanical, and Thermoelectric Properties of CsNdATe₃ (ACd, Zn) Quaternary Materials for...

The study examines electronic structure, elastic, optical, and transport features of CsNdATe₃ (ACd, Zn) quaternary materials to determine their multifunctional characteristics. The electronic structure study shows that both materials are semiconductors and have small band gaps, with Te-p states dominates valence band and Nd/Cd (Zn) contributions dominating in the conduction region. The expected density of states leads to a stable electronic topology that has no mid-gap states, and the dispersion of the band and anisotropic charge mobility. The calculation of mechanical parameters fulfills the Born stability criterion. Mixed ionic-covalent bonding and high mechanical flexibility are revealed by the Pugh ratio (> 1.75), positive Cauchy pressure, and Poisson ratio (~0.27) are observed. These materials are highly visible-UV absorbing, dielectric responsive, and their refractive index indicates that they are applicable in optoelectronic and photovoltaic functions. Thermoelectric analysis demonstrates that the systems exhibit high Seebeck coefficients and intermediate electrical conductivity showing good phonon scattering and enhanced thermoelectric performance.