Strain sensitivity of band gaps of Sn-containing semiconductors
Abstract
Tuning of band gaps of semiconductors is a way to optimize materials for applications within photovoltaics or as photocatalysts. One way to achieve this is through applying strain to the materials. Here, we investigate the effect of strain on a range of Sn-containing semiconductors using density functional theory and many-body perturbation theory calculations. We find that the band gaps of bulk Sn oxides with SnO6 octahedra are highly sensitive to volumetric strain. By applying a small isotropic strain of 2% (–2%), a decrease (increase) of band gaps as large as 0.8 to 1.0 eV are obtained. We attribute the ultrahigh strain sensitivity to the pure Sn s-state character of the conduction-band edges. Other Sn-containing compounds may show both increasing and decreasing gaps under tensile strain and we show that the behavior can be understood by analyzing the role of the Sn s states in both the valence and the conduction bands.
- Authors:
-
- Technical Univ. of Denmark, Lyngby (Denmark)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center on Nanostructuring for Efficient Energy Conversion (CNEEC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Danish Ministry of Science, Technology and Innovation
- OSTI Identifier:
- 1386137
- Alternate Identifier(s):
- OSTI ID: 1181222
- Grant/Contract Number:
- SC0001060
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 4; Related Information: CNEEC partners with Stanford University (lead); Carnegie Institution at Stanford; Technical University of Denmark; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (fuels); photosynthesis (natural and artificial); bio-inspired; electrodes - solar; defects; charge transport; materials and chemistry by design; synthesis (novel materials)
Citation Formats
Li, Hong, Castelli, Ivano E., Thygesen, Kristian S., and Jacobsen, Karsten W. Strain sensitivity of band gaps of Sn-containing semiconductors. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.045204.
Li, Hong, Castelli, Ivano E., Thygesen, Kristian S., & Jacobsen, Karsten W. Strain sensitivity of band gaps of Sn-containing semiconductors. United States. https://doi.org/10.1103/PhysRevB.91.045204
Li, Hong, Castelli, Ivano E., Thygesen, Kristian S., and Jacobsen, Karsten W. Thu .
"Strain sensitivity of band gaps of Sn-containing semiconductors". United States. https://doi.org/10.1103/PhysRevB.91.045204. https://www.osti.gov/servlets/purl/1386137.
@article{osti_1386137,
title = {Strain sensitivity of band gaps of Sn-containing semiconductors},
author = {Li, Hong and Castelli, Ivano E. and Thygesen, Kristian S. and Jacobsen, Karsten W.},
abstractNote = {Tuning of band gaps of semiconductors is a way to optimize materials for applications within photovoltaics or as photocatalysts. One way to achieve this is through applying strain to the materials. Here, we investigate the effect of strain on a range of Sn-containing semiconductors using density functional theory and many-body perturbation theory calculations. We find that the band gaps of bulk Sn oxides with SnO6 octahedra are highly sensitive to volumetric strain. By applying a small isotropic strain of 2% (–2%), a decrease (increase) of band gaps as large as 0.8 to 1.0 eV are obtained. We attribute the ultrahigh strain sensitivity to the pure Sn s-state character of the conduction-band edges. Other Sn-containing compounds may show both increasing and decreasing gaps under tensile strain and we show that the behavior can be understood by analyzing the role of the Sn s states in both the valence and the conduction bands.},
doi = {10.1103/PhysRevB.91.045204},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 4,
volume = 91,
place = {United States},
year = {Thu Jan 22 00:00:00 EST 2015},
month = {Thu Jan 22 00:00:00 EST 2015}
}
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