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Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations

  • Invited Feature Paper-Review
  • Focus Issue: Ultra-wide Bandgap Materials, Devices, and Systems
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Abstract

First-principles calculations based on density-functional theory have become an established theoretical characterization toolkit to understand and predict the structural and functional properties of materials. In this work, we review recent methodological developments and applications of density-functional theory techniques that relate to the study of ultra-wide-band-gap semiconductors. The topics we cover are directly relevant to the fabrication and operation of devices, such as the stability, synthesis, and doping of semiconductors, along with a survey of work relating to their charge and heat transport, optical properties, and carrier recombination. We further address how high-throughput calculations and materials-informatics techniques can aid the discovery of new ultra-wide-band-gap semiconducting materials with targeted functionalities. Our review highlights how density-functional theory techniques can work in tandem with experiment to advance the state of the art in ultra-wide-band-gap semiconductor research.

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Copyright 2019, APS. Panel (b) reprinted with permission from Ref. [3], Copyright 2018, AIP Publishing.

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Copyright 2016, AIP Publishing. Panel (c) reprinted with permission from Ref. [40], Copyright 2011, AIP Publishing. Panel (d) reprinted with permission from Ref. [41], Copyright 2020, IOP Publishing. Panel (e) reprinted with permission from Ref. [42], Copyright 2015, AIP Publishing.

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Copyright 2014, APS. Panel (b) reprinted with permission from Ref. [55], Copyright 2019, APS. Panel (c) reprinted with permission from Ref. [56], Copyright 2020, Wiley. Panel (d) adapted with permission from Ref. [57], Copyright 2017, APS.

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Copyright 2019, APS. Panel (b) adapted reprinted with permission from Ref. [68], Copyright 2016, AIP Publishing. Panel (c) reprinted with permission from Ref. [69], Copyright 2020, AIP Publishing. Panel (d) reprinted with permission from Ref. [70], Copyright 2021, AIP Publishing.

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Acknowledgments

This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0020129. K.B. also acknowledges that this material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Department of Energy Computational Science Graduate Fellowship under Award Number DE-SC0020347. W.L. was partially supported by the Kwanjeong Educational Foundation Scholarship. N.P. gratefully acknowledges the support of the Natural Sciences and Engineering Research Council of Canada (NSERC) Postgraduate Doctoral Scholarship. S.C. acknowledges the support provided by the Rackham Predoctoral Fellowship.

Funding

Basic Energy Sciences, DE-SC0020129, Emmanouil Kioupakis, Advanced Scientific Computing Research, DE-SC0020347, Kyle Bushick, Natural Sciences and Engineering Research Council of Canada, Horace H. Rackham School of Graduate Studies, University of Michigan

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Authors and Affiliations

  1. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI, 48109, USA

    Emmanouil Kioupakis, Sieun Chae, Kyle Bushick, Nick Pant & Xiao Zhang

  2. Applied Physics Program, University of Michigan, Ann Arbor, MI, 48109, USA

    Nick Pant

  3. Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, MI, 48109, USA

    Woncheol Lee

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  1. Emmanouil Kioupakis
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Kioupakis, E., Chae, S., Bushick, K. et al. Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations. Journal of Materials Research 36, 4616–4637 (2021). https://doi.org/10.1557/s43578-021-00437-6

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