Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/146598
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dc.contributor.authorDeng, Tianqien_US
dc.contributor.authorWu, Gangen_US
dc.contributor.authorSullivan, Michael B.en_US
dc.contributor.authorWong, Marvin Zicongen_US
dc.contributor.authorHippalgaonkar, Kedaren_US
dc.contributor.authorWang, Jian-Shengen_US
dc.contributor.authorYang, Shuo-Wangen_US
dc.date.accessioned2021-03-02T07:20:33Z-
dc.date.available2021-03-02T07:20:33Z-
dc.date.issued2020-
dc.identifier.citationDeng, T., Wu, G., Sullivan, M. B., Wong, M. Z., Hippalgaonkar, K., Wang, J.-S., & Yang, S.-W. (2020). EPIC STAR : a reliable and efficient approach for phonon- and impurity-limited charge transport calculations. npj Computational Materials, 6(1), 46-. doi:10.1038/s41524-020-0316-7en_US
dc.identifier.issn2057-3960en_US
dc.identifier.other0000-0002-9826-7138-
dc.identifier.other0000-0002-0055-0200-
dc.identifier.other0000-0001-5454-9355-
dc.identifier.urihttps://hdl.handle.net/10356/146598-
dc.description.abstractA computationally efficient first-principles approach to predict intrinsic semiconductor charge transport properties is proposed. By using a generalized Eliashberg function for short-range electron–phonon scattering and analytical expressions for long-range electron–phonon and electron–impurity scattering, fast and reliable prediction of carrier mobility and electronic thermoelectric properties is realized without empirical parameters. This method, which is christened “Energy-dependent Phonon- and Impurity-limited Carrier Scattering Time AppRoximation (EPIC STAR)” approach, is validated by comparing with experimental measurements and other theoretical approaches for several representative semiconductors, from which quantitative agreement for both polar and non-polar, isotropic and anisotropic materials is achieved. The efficiency and robustness of this approach facilitate automated and unsupervised predictions, allowing high-throughput screening and materials discovery of semiconductor materials for conducting, thermoelectric, and other electronic applications.en_US
dc.description.sponsorshipAgency for Science, Technology and Research (A*STAR)en_US
dc.description.sponsorshipNational Supercomputing Centre (NSCC) Singaporeen_US
dc.language.isoenen_US
dc.relation1527200024en_US
dc.relationA1898b0043en_US
dc.relation.ispartofnpj Computational Materialsen_US
dc.rights© 2020 The Author(s). This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.en_US
dc.subjectEngineering::Materialsen_US
dc.titleEPIC STAR : a reliable and efficient approach for phonon- and impurity-limited charge transport calculationsen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.identifier.doi10.1038/s41524-020-0316-7-
dc.description.versionPublished versionen_US
dc.identifier.scopus2-s2.0-85084922404-
dc.identifier.issue1en_US
dc.identifier.volume6en_US
dc.subject.keywordsComputational Methodsen_US
dc.subject.keywordsElectronic Properties and Materialsen_US
dc.description.acknowledgementThis work is supported by Agency for Science, Technology and Research (A*STAR) of Singapore (1527200024). Computational resources are provided by the National Supercomputing Centre Singapore (NSCC) and A*STAR Computational Resource Centre (A*CRC). K.H. also acknowledges funding from the Accelerated Materials Development for Manufacturing Program at A*STAR via the AME Programmatic Fund by the Agency for Science, Technology and Research under Grant No. A1898b0043.en_US
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