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Band convergence in the non-cubic chalcopyrite compounds Cu_2MGeSe_4

Zeier, Wolfgang G. and Zhu, Hong and Gibbs, Zachary M. and Ceder, Gerbrand and Tremel, Wolfgang and Snyder, G. Jeffrey (2014) Band convergence in the non-cubic chalcopyrite compounds Cu_2MGeSe_4. Journal of Materials Chemistry C, 2 (47). pp. 10189-10194. ISSN 2050-7526. http://resolver.caltech.edu/CaltechAUTHORS:20141103-094245260

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Abstract

Inspired by recent theoretical predictions on band convergence in the tetragonal chalcopyrite compounds, we have explored the influence of the crystal structure on the transport and bandstructure of different quaternary chalcopyrites. In theory, a changing lattice parameter ratio of c/2a towards unity should lead to band convergence due to a more cubic and higher symmetry structure. In accordance with this prediction, the different solid solutions explored in this manuscript show a significant impact on the electronic transport depending on the ratio of the lattice parameters. An increasing lattice parameter ratio results in an increase of the carrier effective masses which can be explained by converging bands, ultimately leading to an increase of the power factor and thermoelectric figure of merit in the class of non-cubic chalcopyrite compounds Cu_2MGeSe_4. However, the calculations via density functional theory show that the critical value of c/2a, where band convergence occurs, will be different from unity due to symmetry and chemical influences on the band structure.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1039/C4TC02218A DOIArticle
http://pubs.rsc.org/en/Content/ArticleLanding/2014/TC/C4TC02218APublisherArticle
http://www.rsc.org/suppdata/tc/c4/c4tc02218a/c4tc02218a1.pdfPublisherSupplemental Material
ORCID:
AuthorORCID
Snyder, G. Jeffrey0000-0003-1414-8682
Alternate Title:Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4
Additional Information:© 2014 The Royal Society of Chemistry. Received 01 Oct 2014, Accepted 27 Oct 2014, First published online 27 Oct 2014. Financial support through the Excellence Initiative (DFG/GSC 266) and the Carl-Zeiss foundation is acknowledged by W.G.Z. and W.T. The theory and band structure calculations for this project were performed under the Materials Project work, supported by Department of Energy Basic Energy Sciences program under Grant no. EDCBEE, DOE Contract DE-AC02-05CH11231.
Funders:
Funding AgencyGrant Number
Deutsche Forschungsgemeinschaft (DFG)DFG/GSC 266
Carl-Zeiss FoundationUNSPECIFIED
Department of Energy (DOE)DE-AC02-05CH11231
Record Number:CaltechAUTHORS:20141103-094245260
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20141103-094245260
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:51162
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:03 Nov 2014 20:27
Last Modified:04 Jan 2017 19:52

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