5 years ago

Puckered Arsenene: A Promising Room-Temperature Thermoelectric Material from First-Principles Prediction

Puckered Arsenene: A Promising Room-Temperature Thermoelectric Material from First-Principles Prediction
Dong Wang, Zhigang Shuai, Yajing Sun
Monolayer arsenic is a newly emerging two-dimensional material in the VA group similar to its isologue, phosphorene. On the basis of first-principles calculations and Boltzmann transport theory, we investigated the electrical, thermal, and thermoelectric transport properties for two forms of monolayer arsenic, arsenene, featuring puckered and buckled structures, respectively. The two kinds of arsenene are both indirect band gap semiconductors possessing moderate to high charge carrier mobilities falling in the range 40–800 cm2 V–1 s–1. The puckered arsenene exhibits relatively low and anisotropic lattice thermal conductivities, with 9.6 W m–1 K–1 in the armchair and 30.7 W m–1 K–1 in the zigzag direction. More significantly, its preferential thermal transport direction is orthogonal to the electrical transport direction, which enhances the thermoelectric figure of merit in the armchair direction to 0.7 for p-doping and 1.6 for n-doping at room temperature.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b06196

DOI: 10.1021/acs.jpcc.7b06196

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