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Title: EPIC STAR : a reliable and efficient approach for phonon- and impurity-limited charge transport calculations
Authors: Deng, Tianqi
Wu, Gang
Sullivan, Michael B.
Wong, Marvin Zicong
Hippalgaonkar, Kedar
Wang, Jian-Sheng
Yang, Shuo-Wang
Keywords: Engineering::Materials
Issue Date: 2020
Source: Deng, 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/s41524-020-0316-7
Project: 1527200024
Journal: npj Computational Materials
Abstract: A 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.
ISSN: 2057-3960
DOI: 10.1038/s41524-020-0316-7
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
Fulltext Permission: open
Fulltext Availability: With Fulltext
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