Band-gap engineering of functional perovskites through quantum confinement and tunneling
Abstract
An optimal band gap that provides for a high solar-to-fuel energy conversion efficiency is one of the key factors to achieve sustainability. We investigate computationally the band gaps and optical spectra of functional perovskites composed of layers of the two cubic perovskite semiconductors BaSnO3 and BaTaO2N. Starting from an indirect gap of around 3.3 eV for BaSnO3 and a direct gap of 1.8 eV for BaTaO2N, different layerings can be used to design a direct gap of the functional perovskite between 2.3 and 1.2 eV . The variations of the band gap can be understood in terms of quantum confinement and tunneling. Furthermore, we calculate the light absorption of the different heterostructures and demonstrate a large sensitivity to the detailed layering.
- Authors:
-
- Technical Univ. of Denmark, Lyngby (Denmark); Ecole Polytechnique Federale Lausanne (Switzlerland)
- 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)
- OSTI Identifier:
- 1369997
- Alternate Identifier(s):
- OSTI ID: 1178607
- 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: 16; 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:
- 36 MATERIALS SCIENCE
Citation Formats
Castelli, Ivano E., Pandey, Mohnish, Thygesen, Kristian S., and Jacobsen, Karsten W. Band-gap engineering of functional perovskites through quantum confinement and tunneling. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.165309.
Castelli, Ivano E., Pandey, Mohnish, Thygesen, Kristian S., & Jacobsen, Karsten W. Band-gap engineering of functional perovskites through quantum confinement and tunneling. United States. https://doi.org/10.1103/PhysRevB.91.165309
Castelli, Ivano E., Pandey, Mohnish, Thygesen, Kristian S., and Jacobsen, Karsten W. Fri .
"Band-gap engineering of functional perovskites through quantum confinement and tunneling". United States. https://doi.org/10.1103/PhysRevB.91.165309. https://www.osti.gov/servlets/purl/1369997.
@article{osti_1369997,
title = {Band-gap engineering of functional perovskites through quantum confinement and tunneling},
author = {Castelli, Ivano E. and Pandey, Mohnish and Thygesen, Kristian S. and Jacobsen, Karsten W.},
abstractNote = {An optimal band gap that provides for a high solar-to-fuel energy conversion efficiency is one of the key factors to achieve sustainability. We investigate computationally the band gaps and optical spectra of functional perovskites composed of layers of the two cubic perovskite semiconductors BaSnO3 and BaTaO2N. Starting from an indirect gap of around 3.3 eV for BaSnO3 and a direct gap of 1.8 eV for BaTaO2N, different layerings can be used to design a direct gap of the functional perovskite between 2.3 and 1.2 eV . The variations of the band gap can be understood in terms of quantum confinement and tunneling. Furthermore, we calculate the light absorption of the different heterostructures and demonstrate a large sensitivity to the detailed layering.},
doi = {10.1103/PhysRevB.91.165309},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 16,
volume = 91,
place = {United States},
year = {Fri Apr 24 00:00:00 EDT 2015},
month = {Fri Apr 24 00:00:00 EDT 2015}
}
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Works referencing / citing this record:
Strain effect on the electronic and optical properties of ATaO2N (A = Ca, Sr, and Ba): insights from the first-principles
journal, October 2019
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