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Title: CuTaS 3 : Intermetal d–d Transitions Enable High Solar Absorption

Abstract

To realize the fundamental limits of photovoltaic device efficiency, solar absorbers must exhibit strong absorption and abrupt absorption onsets. Ideally, onsets to maximum absorption (a > 105 cm-1) occur over a few tenths of an electronvolt. First-principles calculations predict CuTaS3 represents a potentially new class of materials with such absorption characteristics. Narrow metallic d bands in both the initial and final states present high joint densities of states and, therefore, strong absorption. Specifically, a mixture of metal d (Cu1+, d10) and S p characterizes states near the valence band maximum, and metal d (Ta5+, d0) dominates near the conduction band minimum. Optical absorption measurements on thin films confirm the abrupt onset to strong absorption a > 105 cm-1 at Eg + 0.4 eV (Eg = 1.0 eV). Theoretical CuTaS3 solar cell efficiency is predicted to be 28% for a 300 nm film based on the metric of spectroscopic limited maximum efficiency, which exceeds that of CuInSe2. This sulfide may offer new opportunities to discover and develop a new class of mixed d-element solar absorbers.

Authors:
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Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Inverse Design (CID)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1353005
Report Number(s):
NREL/JA-5900-68392
Journal ID: ISSN 0897-4756
DOE Contract Number:  
AC36-08GO28308
Resource Type:
Journal Article
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 6; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; photovoltaic device efficiency; solar absorbers; solar cells

Citation Formats

Heo, Jaeseok, Yu, Liping, Altschul, Emmeline, Waters, Benjamin E., Wager, John F., Zunger, Alex, and Keszler, Douglas A. CuTaS 3 : Intermetal d–d Transitions Enable High Solar Absorption. United States: N. p., 2017. Web. doi:10.1021/acs.chemmater.6b04730.
Heo, Jaeseok, Yu, Liping, Altschul, Emmeline, Waters, Benjamin E., Wager, John F., Zunger, Alex, & Keszler, Douglas A. CuTaS 3 : Intermetal d–d Transitions Enable High Solar Absorption. United States. doi:10.1021/acs.chemmater.6b04730.
Heo, Jaeseok, Yu, Liping, Altschul, Emmeline, Waters, Benjamin E., Wager, John F., Zunger, Alex, and Keszler, Douglas A. Tue . "CuTaS 3 : Intermetal d–d Transitions Enable High Solar Absorption". United States. doi:10.1021/acs.chemmater.6b04730.
@article{osti_1353005,
title = {CuTaS 3 : Intermetal d–d Transitions Enable High Solar Absorption},
author = {Heo, Jaeseok and Yu, Liping and Altschul, Emmeline and Waters, Benjamin E. and Wager, John F. and Zunger, Alex and Keszler, Douglas A.},
abstractNote = {To realize the fundamental limits of photovoltaic device efficiency, solar absorbers must exhibit strong absorption and abrupt absorption onsets. Ideally, onsets to maximum absorption (a > 105 cm-1) occur over a few tenths of an electronvolt. First-principles calculations predict CuTaS3 represents a potentially new class of materials with such absorption characteristics. Narrow metallic d bands in both the initial and final states present high joint densities of states and, therefore, strong absorption. Specifically, a mixture of metal d (Cu1+, d10) and S p characterizes states near the valence band maximum, and metal d (Ta5+, d0) dominates near the conduction band minimum. Optical absorption measurements on thin films confirm the abrupt onset to strong absorption a > 105 cm-1 at Eg + 0.4 eV (Eg = 1.0 eV). Theoretical CuTaS3 solar cell efficiency is predicted to be 28% for a 300 nm film based on the metric of spectroscopic limited maximum efficiency, which exceeds that of CuInSe2. This sulfide may offer new opportunities to discover and develop a new class of mixed d-element solar absorbers.},
doi = {10.1021/acs.chemmater.6b04730},
journal = {Chemistry of Materials},
issn = {0897-4756},
number = 6,
volume = 29,
place = {United States},
year = {2017},
month = {1}
}