Studies on Optoelectronic and Transport Properties of XSnBr3 (X = Rb/Cs): A DFT Insight
Source abstract
Abstract
Modern manufacturing is aiming for products that are readily available, environmentally sustainable, and energy efficient. This paper delves into the exploration of compounds meeting these criteria. Specifically, we investigate the structural, elastic, optoelectronic, and transport properties of XSnBr3 (X = Rb/Cs) compounds utilizing the full-potential linearized augmented plane wave program (FP LAPW), a component of Wien2K software. Structural optimization is carried out through the generalized gradient approximation (GGA) approach, yielding lattice constants consistent with preceding numerical and experimental studies. The explored XSnBr3 (X = Rb/Cs) materials exhibit ductility and mechanical stability. Notably, XSnBr3 (X = Rb/Cs) displays a direct bandgap, signifying its semiconducting nature. The bandgap values, as determined by the modified Becke–Johnson (mBJ) approach, stand at 2.07 eV for X = Rb and 2.14 eV for XSnBr3 (X = Rb/Cs). Furthermore, utilizing the BoltzTraP software’s transport feature, we investigate thermoelectric properties. Remarkably, XSnBr3 (X = Rb/Cs) demonstrates impressive figures of merit (ZT) at room temperature, implying its potential to serve as a material for highly efficient thermoelectric devices. This research holds promise for contributing to the development of environmentally friendly and energy-efficient technologies.
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Research context
OpenAlex topics: Heusler alloys: electronic and magnetic properties · Perovskite Materials and Applications · Advanced Thermoelectric Materials and Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Physics, Birla Institute of Technology, Mesra, Ranchi 835215, India
Radiation Physics Laboratory (LPR), Department of Physics, Faculty of Sciences, Badji Mokhtar University, BP 12, Annaba 23000, Algeria
Graduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology, Taipei 10607, Taiwan
MacDermid Alpha Electronics Solutions Company, Taoyuan 32062, Taiwan
Engineering Physics and Mathematics Department, Faculty of Engineering, Ain Shams University, Cairo 11517, Egypt
Electrical Engineering Department, Future University in Egypt, Cairo 11835, Egypt
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