Ab initio study of electron-phonon interaction in phosphorene
Name
PhysRevB.91.235419.pdf
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1.04 MB
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Author(s)
Liao, Bolin
Zhou, Jiawei
Qiu, Bo
Chen, Gang
Dresselhaus, Mildred
Date Issued
June 2015
Journal
Physical Review B
Publisher
American Physical Society
Citation
Liao, Bolin, Jiawei Zhou, Bo Qiu, Mildred S. Dresselhaus, and Gang Chen. “Ab Initio Study of Electron-Phonon Interaction in Phosphorene.” Phys. Rev. B 91, no. 23 (June 2015). © 2015 American Physical Society
Version
Final published version
Abstract
The monolayer of black phosphorus, or “phosphorene,” has recently emerged as a two-dimensional semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport properties so far rely on the deformation potential approximation, which is in general not directly applicable to anisotropic materials since the deformation along one specific direction can scatter electrons traveling in all directions. We perform a first-principles calculation of the electron-phonon interaction in phosphorene based on density functional perturbation theory and Wannier interpolation. Our calculation reveals that (1) the high anisotropy provides extra phase space for electron-phonon scattering, and (2) optical phonons have appreciable contributions. Both effects cannot be captured by the deformation potential calculations. Our simulation predicts carrier mobilities ~170cm[superscript 2]/Vs for both electrons and holes at 300K, and a thermoelectric figure of merit zT of up to 0.14 in p-type impurity-free phosphorene at 500K.
MIT Department
Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science
Massachusetts Institute of Technology. Department of Mechanical Engineering
Massachusetts Institute of Technology. Department of Physics
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.91.235419
