|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Alloys and Compounds for Thermoelectric and Solar Cell Applications VI
||Tuning Electrical and Thermal Properties in Atomic Layer Materials
||Lan Li, Matthew Lawson, Ying Rui
|On-Site Speaker (Planned)
Two-dimensional transition metal dichalcogenides (2D-TMDs) with the chemical formula MX2 (M = transition metal, X = chalcogen) have received a lot of attention recently for their unique properties and potential for materials-by-design applications in electronic and energy conversion applications. Having notable electrical, magnetic, optical, and thermoelectric properties, 2D-TMDs can be further tuned through substitutional dopants and heterojunctions. We have developed a series of computational screening tools and strategies for tuning electrical and thermal properties to meet required performance. For electrical properties, we started with tuning band gap and alignment, then engineered carrier scattering, and finally estimated power factor. For thermal properties, we tuned phonon frequency gap and scattering to explore phonon-phonon interaction and predict thermal transport. Our results effectively facilitate TMD design.
||Planned: Supplemental Proceedings volume