Novel stable high-performance electronic, optical, and thermoelectric properties of 2D CdPS ₃ monolayer for energy applications

In this work, we investigate the structural, electronic, optical, and thermoelectric properties using density functional theory within the spin-polarized GGA-PBEsol functional. The spin-resolved band structure, which reveals a significant semiconducting gap that is 2.7[Formula: see text]eV, plays a crucial role in charge transport and optical transitions. Our analysis of the spin-resolved dielectric functions highlighted significant ultraviolet absorption, a broad spectrum of interband transitions, and minimal static dielectric screening. Optical activity remains unaffected by spin, as evidenced by the identical responses in both spin-up and spin-down states. Our study of thermoelectric transport concentrated on essential physical processes that greatly influence electrical conductivity, thermal transport at elevated temperatures, and the Seebeck coefficient. These processes include thermal smearing, phonon scattering, and bipolar conduction. Additionally, bipolar effects have been shown to reduce thermoelectric efficiency at higher temperatures, emphasizing the importance of accurate band-gap calculations for optimizing material performance in thermoelectric applications. The ZT values for spin up and down are 1.1 at elevated temperature. The material’s combination of optical and transport properties indicates its potential for use in UV optoelectronic devices and thermoelectric energy conversion, particularly in practical applications and future research.

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