First principles simulation of thermoelectric transport characteristics of phosphorene

Abstract

Abstract: Phosphorene is a two-dimensional layered material which have special structure and excellent physical properties. The phosphorene is a kind of medium temperature thermoelectric material with application prospect. Based on the density functional theory, the thermoelectric transport properties of the phosphorene were simulated, which were given the anisotropy thermoelectric transport mechanism and the method of regulating thermoelectric properties in this paper. The results showed that the phosphorene has a size effect and an adjustable band gap. By adjusting the feature size, phonon scattering can be increased and thermal conductivity can be reduced. Phosphorene has anisotropy and excellent thermal transport performance in zigzag direction (ZZ direction), and its thermal conductivity decreases with increasing temperature. The armchair direction (AC direction) has excellent electrical transport performance, and the ZT values increases with the increase of temperature. At the thermal transport performance, the thermal conductivity in ZZ direction is κ_ZZ=142.7 W/mK at 300 K, and the AC direction is κ_AC= 24.9 W/mK. At 800 K, κ_ZZ=44.45 W/mK,κ_AC=9.50 W/mK. In the thermoelectric performance, ZT value in AC direction is 0.21 and ZT value in ZZ direction is 0.01 at 300 K. At 800 K, the ZT value in the AC direction is 0.71, and the ZT value in the ZZ direction is 0.05.

Key words: phosphorene, first principle, density functional theory, phonon thermal transport, thermoelectric performance

CLC Number:

XU Yi-fan, LIU Yuan-chao, JIANG Xu-hao. First principles simulation of thermoelectric transport characteristics of phosphorene[J]. Journal of Lanzhou University of Technology, 2025, 51(3): 9-14.

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