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Stretchable and Dynamically Stable Promising Two-Dimensional Thermoelectric Materials: ScP and ScAs

Abstract

We present two newly designed two-dimensional (2D) thermoelectric materials ScP and ScAs, which are stretchable up to 14% as well as dynamically and thermally stable up to 700 K. From a systematic study using density-functional calculations, ab-initio molecular dynamics simulations, and phonon studies, we find that these compounds are narrow band gap semiconductors and crystallize in the puckered structure, as is the case for many experimentally realized 2D materials like phosphorene and arsenene. Transport properties of these compounds are estimated using the semi-classical Boltzmann transport approach. The lattice thermal conductivity (kl) in the unstrained system is estimated to be 8.3 and 5 W/mK for ScP and ScAs respectively which are less compared to the pristine phospherene (24-110 W/mK) and arsenene (6-30 W/mK). Furthermore, the kl of these compounds become ultra-low (~ 0.45 W/mK), when they are subjected to optimum tensile strain condition. Highly dispersed bands of ScP and ScAs, due to strong p-d hybridization, give rise to large electrical conductivity (~108 S/m) which is two orders higher than that of arsenene and phosphorene. The strain also brings nearly a two and a three-fold increase in the Seebeck coefficient with respect to the unstrained value in these compounds. Overall, the strain tunable large figure of merit (~0.65-0.9) makes these compounds promising thermoelectric materials.

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Publication details

The article was received on 05 Feb 2019, accepted on 12 Apr 2019 and first published on 15 Apr 2019


Article type: Paper
DOI: 10.1039/C9TA01393H
Citation: J. Mater. Chem. A, 2019, Accepted Manuscript

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    Stretchable and Dynamically Stable Promising Two-Dimensional Thermoelectric Materials: ScP and ScAs

    K. Kaur, D. Murali and B. K. Nanda, J. Mater. Chem. A, 2019, Accepted Manuscript , DOI: 10.1039/C9TA01393H

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