First-Principles Materials Design of High-Performing Bulk Photovoltaics with the LiNbO3 Structure

Young, Steve M.; Zheng, Fan; Rappe, Andrew M.

doi:10.1103/PhysRevApplied.4.054004

Title: First-Principles Materials Design of High-Performing Bulk Photovoltaics with the $Li Nb O_{3}$ Structure

Journal Article · Wed Nov 18 00:00:00 EST 2015 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.4.054004· OSTI ID:1418312

Young, Steve M. ^[1]; Zheng, Fan ^[2]; Rappe, Andrew M. ^[2]

Naval Research Lab., Washington, D.C. (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)

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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; FG02-07ER46431

OSTI ID:: 1418312

Alternate ID(s):: OSTI ID: 1226391

Journal Information:: Physical Review Applied, Vol. 4, Issue 5; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 57 works

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