Efficient transport calculations in 2D materials
ORAL
Abstract
In this talk, we will extend the ab initio calculations of drift and Hall carrier mobilities in bulk materials [1] to the realm of 2D materials, relying on exact 2D electrostatic [2].
In particular, we will present results for the transport properties of SnS2, MoS2, BN, and InSe monolayers within the framework of the Boltzmann transport equation [3].
These calculations require extremely fine sampling of the Brillouin Zone which is made possible at an affordable computational cost through the use of efficient Fourier-Wannier interpolation of the electron-phonon matrix elements as implemented in the EPW code (https://epw-code.org) which also includes the exact treatment of long-range 2D dipole and quadrupole contributions.
In particular, we will present results for the transport properties of SnS2, MoS2, BN, and InSe monolayers within the framework of the Boltzmann transport equation [3].
These calculations require extremely fine sampling of the Brillouin Zone which is made possible at an affordable computational cost through the use of efficient Fourier-Wannier interpolation of the electron-phonon matrix elements as implemented in the EPW code (https://epw-code.org) which also includes the exact treatment of long-range 2D dipole and quadrupole contributions.
*S.P. acknowledges support from the European Unions Horizon 2020 Research and Innovation Programme, under the Marie Skłodowska-Curie Grant Agreement SELPH2D No. 839217N.M. acknowledges support from the Swiss National Science Foundation and the NCCR MARVEL
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Publication: [1] S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, and F. Giustino, Phys. Rev. Research 3, 043022 (2021)
[2] M. Royo and M. Stengel, arXiv:2012.07961 (2021)
[3] S. Poncé, W. Li, S. Reichardt, and F. Giustino, Rep. Prog. Phys. 83, 036501 (2020)
Presenters
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Samuel Ponce
- Ecole Polytechnique Federale de Lausanne