DENSITY FUNCTIONAL THEORY-BASED QUANTUM COMPUTATIONAL STRAIN ENGINEERING OF ELECTRONIC AND THERMOELECTRIC PROPERTIES OF AsXY (X=S, Se and Y=Cl, Br, I) MONOLAYER

A comprehensive theoretical study has been carried out to examine the electronic and thermoelectric properties of AsXY (where X=S, Se; Y=Cl, Br, and I) monolayers. The lattice constants of these monolayers are optimized to determine their most stable configurations. The electronic and thermoelectric characteristics of these monolayers are calculated using state-of-the-art computational methods. Specifically, the first-principles calculations in combination with semiclassical Boltzmann transport theory were employed to gain insights into their behavior. One of the crucial findings of the study is the observation of an indirect band nature in all the studied monolayers. This characteristic provides valuable information about the materials’ electronic behavior and potential applications. Furthermore, the impacts of tensile and compressive strains on these monolayers are investigated. Interestingly, we observed changes in the band value when strain is applied, which opens up exciting possibilities for engineering their electronic properties. Importantly, despite these changes, the band nature of the monolayers remains consistent. In particular, it is found that the AsSI monolayer exhibits a remarkable enhancement in the Seebeck coefficient, both in the unstrained state and under a compressive strain of 4% in the p-type region. This enhancement leads to a higher power factor (PF), suggesting that AsSI monolayers could be promising candidates for efficient thermoelectric devices. Overall, these findings highlight the potential of strain engineering to tailor the electronic properties of AsXY monolayers, offering exciting opportunities for their application in thermoelectric devices. This research contributes valuable insights into the design and optimization of novel materials for future energy conversion and electronic applications.