High-throughput computational screening of electrical and phonon properties of two-dimensional transition metal dichalcogenides

Published

August 8, 2016

Author(s)

Winnie K. Wong-Ng, Andres C. Hernandez, Izaak Williamson, Lan Li

Abstract

Two-dimensional transition metal dichalcogenides (2D-TMDs) are of broadening research interest due to their novel physical, electrical, and thermoelectric properties. Having the chemical formula MX2, where M is a transition metal and X is a chalcogen, there are many possible combinations to consider for materials-by-design exploration. By identifying novel compositions and utilizing the lower dimensionality, which allows for improved thermoelectric performance (e.g., increased Seebeck coefficients without sacrificing electron concentration), MX2 materials are promising candidates for thermoelectric applications. However, to develop these materials into wide-scale use, it is crucial to comprehensively understand the compositional effects. This work investigates the structure, electronic, and phonon properties of eighteen different MX2 materials compositions as a benchmark to explore the impact of various elements. Our results identify key factors to optimize MX2 compositions for desired performance.

Citation

JOM Journal of the Minerals Metals and Materials Society

Volume

68

Issue

10

Pub Type

Journals

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DOI Link

Keywords

Two-dimensional transition metal dichalcogenides Two-dimensional transition metal dichalcogenides, thermoelectric proeprties, high-throughput computational screening

Citation

Wong-Ng, W. , Hernandez, A. , Williamson, I. and Li, L. (2016), High-throughput computational screening of electrical and phonon properties of two-dimensional transition metal dichalcogenides, JOM Journal of the Minerals Metals and Materials Society, [online], https://doi.org/10.1007/s11837-016-2068-x (Accessed April 25, 2024)