Predicted high thermoelectric performance in a two-dimensional indium telluride monolayer and its dependence on strain.

Author(s) Li, M.S.; Chen, K.X.; Mo, D.C.; Lyu, S.S.
Journal Phys Chem Chem Phys
Date Published 2019 Nov 28

In recent years, another two-dimensional (2D) family, monolayer metal monochalcogenides (group IIIA-VIA), has attracted extensive attention. In this work, we adopt density functional theory (DFT) and the non-equilibrium Green's function (NEGF) method to systematically investigate the ballistic thermoelectric properties of the IIIA-VIA family, including GaS, GaSe, GaTe, InS, InSe, and InTe. Among others, the InTe monolayer possesses the highest figure of merit, ZT = 2.03 at 300 K, due to its ultra-low thermal conductance. Biaxial strain in the range of -10% (compressive) to 10% (tensile) is applied to the InTe monolayer and the strain-induced electronic and thermal transport properties are discussed. The maximum ZT (up to 2.7) for the InTe monolayer at 300 K is achieved under an 8% tensile strain.

DOI 10.1039/c9cp04666f
ISSN 1463-9084
Citation Phys Chem Chem Phys. 2019;21(44):2469524701.

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