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Title: First-Principles Materials Design of High-Performing Bulk Photovoltaics with the Li Nb O 3 Structure

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:
 [1] ;  [2] ;  [2]
  1. Naval Research Lab., Washington, D.C. (United States)
  2. Univ. of Pennsylvania, Philadelphia, PA (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231; FG02-07ER46431
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)
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1418312
Alternate Identifier(s):
OSTI ID: 1226391