Strong electron–phonon coupling influences carrier transport and thermoelectric performances in group-IV/V elemental monolayers
Open Access
- 9 September 2021
- journal article
- research article
- Published by Springer Science and Business Media LLC in npj Computational Materials
- Vol. 7 (1), 1-12
- https://doi.org/10.1038/s41524-021-00619-0
Abstract
The interactions between electrons and phonons play the key role in determining the carrier transport properties in semiconductors. In this work, comprehensive investigations on full electron–phonon (el–ph) couplings and their influences on carrier mobility and thermoelectric (TE) performances of 2D group IV and V elemental monolayers are performed, and we also analyze the selection rules on el–ph couplings using group theory. For shallow n/p-dopings in Si, Ge, and Sn, ZA/TA/LO phonon modes dominate the intervalley scatterings. Similarly strong intervalley scatterings via ZA/TO phonon modes can be identified for CBM electrons in P, As, and Sb, and for VBM holes, ZA/TA phonon modes dominate intervalley scatterings in P while LA phonons dominate intravalley scatterings in As and Sb. By considering full el–ph couplings, the TE performance for these two series of monolayers are predicted, which seriously downgrades the thermoelectric figures of merits compared with those predicted by the constant relaxation time approximation.Funding Information
- National Science Foundation of China | National Natural Science Foundation of China-Yunnan Joint Fund (11374063, 11404348)
- Natural Science Foundation of Shanghai (19ZR1402900)
- Natural Science Foundation of Jiangsu Province (BK20180456)
This publication has 61 references indexed in Scilit:
- Copper ion liquid-like thermoelectricsNature Materials, 2012
- Convergence of electronic bands for high performance bulk thermoelectricsNature, 2011
- EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functionsComputer Physics Communications, 2010
- Group-theory analysis of electrons and phonons in-layer graphene systemsPhysical Review B, 2009
- Evaluation of Half‐Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport PropertiesAdvanced Functional Materials, 2008
- Electron-phonon coupling and Raman spectroscopy in graphenePhysical Review B, 2007
- BoltzTraP. A code for calculating band-structure dependent quantitiesComputer Physics Communications, 2006
- Intensity of the resonance Raman excitation spectra of single-wall carbon nanotubesPhysical Review B, 2005
- Classification of chemical bonds based on topological analysis of electron localization functionsNature, 1994
- Transport and Deformation-Potential Theory for Many-Valley Semiconductors with Anisotropic ScatteringPhysical Review B, 1956