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197. 2D plane XP2 (X = Ni, Pd, Pt) with narrow band gaps, ultrahigh carrier mobility and high electrical transport performance.

Author

Sheng, Xiao-Fei, Rao, Xiao-Xiao, Ke, Chao, and Kang, Wen-Bin

Subjects
*BAND gaps, *CHARGE carrier mobility, *THERMOELECTRIC power, *ELECTRON mobility, *THERMAL conductivity, *HOLE mobility
Abstract

[Display omitted] • Monolayer NiP 2 , PdP 2 and PtP 2 are direct band-gap semiconductors with energy gaps of 0.66 eV, 0.68 eV and 0.40 eV, respectively. • The monolayers simultaneously show ultra-high electron and hole mobilities, up to ∼105 cm2·V−1·s−1. • They exhibit high electrical transport performance with the thermoelectric power factors of 102–103 mW·K−2·m−1 at room temperature. Based on state-of-the-art first principles calculations, we proposed three plana-pentagon monolayers, namely, NiP 2 , PdP 2 and PtP 2. The monolayers are direct band-gap semiconductors with band gaps of 0.66 eV, 0.68 eV and 0.40 eV. In addition, XP 2 (X = Ni, Pd, Pt) simultaneously showed ultrahigh electron and hole mobilities, up to ∼105 cm2·V−1·s−1, resulting in high electrical transport performance with thermoelectric power factors of 102–103 mW·K−2·m−1. Additionally, due to the high group velocities and phonon lifetimes, monolayer XP 2 has thermal conductivities of 21.73, 10.43 and 25.13 Wm−1 K−1 for NiP 2 , PdP 2 and PtP 2 , respectively. As results, the monolayers exhibit favourable ZT values, ranging from 0.08–0.45 at temperatures of 300–700 K. [ABSTRACT FROM AUTHOR]

Published
2022
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