Imperial College London
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Dr Alex Ganose

Faculty of Natural Sciences, Department of Chemistry

Lecturer in Chemistry
 
 
 
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Contact

 

a.ganose Website

 
 
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Location

 

301EMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Ganose:2021:10.1038/s41467-021-22440-5,
author = {Ganose, AM and Park, J and Faghaninia, A and Woods-Robinson, R and Persson, KA and Jain, A},
doi = {10.1038/s41467-021-22440-5},
journal = {Nature Communications},
pages = {1--9},
title = {Efficient calculation of carrier scattering rates from first principles},
url = {http://dx.doi.org/10.1038/s41467-021-22440-5},
volume = {12},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The electronic transport behaviour of materials determines their suitability for technological applications. We develop a computationally efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 23 semiconductors, including the large 48 atom CH3NH3PbI3 hybrid perovskite, and comparing the results against experimental measurements and more detailed scattering simulations. The Spearman rank coefficient of mobility against experiment (rs = 0.93) improves significantly on results obtained using a constant relaxation time approximation (rs = 0.52). We find our approach offers similar accuracy to state-of-the art methods at approximately 1/500th the computational cost, thus enabling its use in high-throughput computational workflows for the accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
AU  - Ganose,AM
AU  - Park,J
AU  - Faghaninia,A
AU  - Woods-Robinson,R
AU  - Persson,KA
AU  - Jain,A
DO  - 10.1038/s41467-021-22440-5
EP  - 9
PY  - 2021///
SN  - 2041-1723
SP  - 1
TI  - Efficient calculation of carrier scattering rates from first principles
T2  - Nature Communications
UR  - http://dx.doi.org/10.1038/s41467-021-22440-5
UR  - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000640639700003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://www.nature.com/articles/s41467-021-22440-5
UR  - http://hdl.handle.net/10044/1/99167
VL  - 12
ER  -
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