First-Principles Materials Design of High-Performing Bulk Photovoltaics with the Structure
Abstract
Here, the bulk photovoltaic effect is a long-known but poorly understood phenomenon. Recently, however, the multiferroic bismuth ferrite has been observed to produce strong photovoltaic response to visible light, suggesting that the effect has been underexploited as well. Here we present three polar oxides in the LiNbO$$_3$$ structure that we predict to have band gaps in the 1-2 eV range and very high bulk photovoltaic response: PbNiO$$_3$$, Mg$$_{1/2}$$Zn$$_{1/2}$$PbO$$_3$$, and LiBiO$$_3$$. All three have band gaps determined by cations with $$d^{10}s^0$$ electronic configurations, leading to conduction bands composed of cation $$s$$-orbitals and O $$p$$-orbitals. This both dramatically lowers the band gap and increases the bulk photovoltaic response by as much as an order of magnitude over previous materials, demonstrating the potential for high-performing bulk photovoltaics.
- Authors:
-
- Naval Research Lab., Washington, D.C. (United States)
- Univ. of Pennsylvania, Philadelphia, PA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1418312
- Alternate Identifier(s):
- OSTI ID: 1226391
- Grant/Contract Number:
- AC02-05CH11231; FG02-07ER46431
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Applied
- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 5; Journal ID: ISSN 2331-7019
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Young, Steve M., Zheng, Fan, and Rappe, Andrew M. First-Principles Materials Design of High-Performing Bulk Photovoltaics with the LiNbO3 Structure. United States: N. p., 2015.
Web. doi:10.1103/PhysRevApplied.4.054004.
Young, Steve M., Zheng, Fan, & Rappe, Andrew M. First-Principles Materials Design of High-Performing Bulk Photovoltaics with the LiNbO3 Structure. United States. https://doi.org/10.1103/PhysRevApplied.4.054004
Young, Steve M., Zheng, Fan, and Rappe, Andrew M. Wed .
"First-Principles Materials Design of High-Performing Bulk Photovoltaics with the LiNbO3 Structure". United States. https://doi.org/10.1103/PhysRevApplied.4.054004. https://www.osti.gov/servlets/purl/1418312.
@article{osti_1418312,
title = {First-Principles Materials Design of High-Performing Bulk Photovoltaics with the LiNbO3 Structure},
author = {Young, Steve M. and Zheng, Fan and Rappe, Andrew M.},
abstractNote = {Here, the bulk photovoltaic effect is a long-known but poorly understood phenomenon. Recently, however, the multiferroic bismuth ferrite has been observed to produce strong photovoltaic response to visible light, suggesting that the effect has been underexploited as well. Here we present three polar oxides in the LiNbO$_3$ structure that we predict to have band gaps in the 1-2 eV range and very high bulk photovoltaic response: PbNiO$_3$, Mg$_{1/2}$Zn$_{1/2}$PbO$_3$, and LiBiO$_3$. All three have band gaps determined by cations with $d^{10}s^0$ electronic configurations, leading to conduction bands composed of cation $s$-orbitals and O $p$-orbitals. This both dramatically lowers the band gap and increases the bulk photovoltaic response by as much as an order of magnitude over previous materials, demonstrating the potential for high-performing bulk photovoltaics.},
doi = {10.1103/PhysRevApplied.4.054004},
journal = {Physical Review Applied},
number = 5,
volume = 4,
place = {United States},
year = {Wed Nov 18 00:00:00 EST 2015},
month = {Wed Nov 18 00:00:00 EST 2015}
}
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