Ab initio study of electron-phonon interaction in phosphorene

By B. Liao, Jiawei Zhou, Bo Qiu, Mildred S. Dresselhaus, Gang Chen. 2014

158 citations recorded by the source corpus.

The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D 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.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/3bdc3803c7c2208c085be4c05f42464bf89f518d

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In Materials Chemistry

1. Lidong Chen
2. Xun Shi
3. C. Uher
4. Wenqing Zhang
5. Jihui Yang
6. David J. Singh
7. Li-dong Zhao
8. M. Kanatzidis

Citations in the corpus

• On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective (2016, background): “Direct calculations of the intrinsic electron–phonon scattering based on full electron and phonon dispersions have been realised only in the recent years.(79,80) The inverse relaxation time for an electron state at k being scattered by a phonon q can be written as,”