Self-regulation of charged defect compensation and formation energy pinning in semiconductors
Abstract
Current theoretical analyses of defect properties without solving the detailed balance equations often estimate Fermi-level pinning position by omitting free carriers and assume defect concentrations can be always tuned by atomic chemical potentials. This could be misleading in some circumstance. Here we clarify that: (1) Because the Fermi-level pinning is determined not only by defect states but also by free carriers from band-edge states, band-edge states should be treated explicitly in the same footing as the defect states in practice; (2) defect formation energy, thus defect density, could be pinned and independent on atomic chemical potentials due to the entanglement of atomic chemical potentials and Fermi energy, in contrast to the usual expectation that defect formation energy can always be tuned by varying the atomic chemical potentials; and (3) the charged defect compensation behavior, i.e., most of donors are compensated by acceptors or vice versa, is self-regulated when defect formation energies are pinned. The last two phenomena are more dominant in wide-gap semiconductors or when the defect formation energies are small. Using NaCl and CH3NH3PbI3 as examples, we illustrate these unexpected behaviors. Furthermore, our analysis thus provides new insights that enrich the understanding of the defect physics in semiconductors andmore »
- Authors:
-
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Publication Date:
- Research Org.:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States); Arizona State Univ., Tempe, AZ (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1235411
- Alternate Identifier(s):
- OSTI ID: 1237010; OSTI ID: 1237017
- Report Number(s):
- NREL/JA-5K00-64054; DOE-ASU-0006344-7
Journal ID: ISSN 2045-2322
- Grant/Contract Number:
- AC36-08GO28308; EE0006344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 12; Related Information: Scientific Reports; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; fermi level pinning; formation energy pinning; perovskite; atomistic models; semiconductors
Citation Formats
Yang, Ji -Hui, Yin, Wan -Jian, Park, Ji -Sang, and Wei, Su -Huai. Self-regulation of charged defect compensation and formation energy pinning in semiconductors. United States: N. p., 2015.
Web. doi:10.1038/srep16977.
Yang, Ji -Hui, Yin, Wan -Jian, Park, Ji -Sang, & Wei, Su -Huai. Self-regulation of charged defect compensation and formation energy pinning in semiconductors. United States. https://doi.org/10.1038/srep16977
Yang, Ji -Hui, Yin, Wan -Jian, Park, Ji -Sang, and Wei, Su -Huai. Fri .
"Self-regulation of charged defect compensation and formation energy pinning in semiconductors". United States. https://doi.org/10.1038/srep16977. https://www.osti.gov/servlets/purl/1235411.
@article{osti_1235411,
title = {Self-regulation of charged defect compensation and formation energy pinning in semiconductors},
author = {Yang, Ji -Hui and Yin, Wan -Jian and Park, Ji -Sang and Wei, Su -Huai},
abstractNote = {Current theoretical analyses of defect properties without solving the detailed balance equations often estimate Fermi-level pinning position by omitting free carriers and assume defect concentrations can be always tuned by atomic chemical potentials. This could be misleading in some circumstance. Here we clarify that: (1) Because the Fermi-level pinning is determined not only by defect states but also by free carriers from band-edge states, band-edge states should be treated explicitly in the same footing as the defect states in practice; (2) defect formation energy, thus defect density, could be pinned and independent on atomic chemical potentials due to the entanglement of atomic chemical potentials and Fermi energy, in contrast to the usual expectation that defect formation energy can always be tuned by varying the atomic chemical potentials; and (3) the charged defect compensation behavior, i.e., most of donors are compensated by acceptors or vice versa, is self-regulated when defect formation energies are pinned. The last two phenomena are more dominant in wide-gap semiconductors or when the defect formation energies are small. Using NaCl and CH3NH3PbI3 as examples, we illustrate these unexpected behaviors. Furthermore, our analysis thus provides new insights that enrich the understanding of the defect physics in semiconductors and insulators.},
doi = {10.1038/srep16977},
journal = {Scientific Reports},
number = 12,
volume = 5,
place = {United States},
year = {Fri Nov 20 00:00:00 EST 2015},
month = {Fri Nov 20 00:00:00 EST 2015}
}
Web of Science
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