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Title: Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS 2

Abstract

The temperature-dependence of the band gap of the proposed photovoltaic absorber copper antimony sulphide (CuSbS 2) has been studied by Fourier-transform infrared spectroscopy. The direct gap rises from 1.608 to 1.694 eV between 300 and 4.2 K. Below 200 K an exciton-like feature develops above the absorption edge at 1.82 eV. First-principles calculations evaluate band structure, band symmetries, and dipole selection rules, suggesting distinctly enhanced absorption for certain excitonic optical transitions. Striking consistency is seen between predicted dielectric and absorption spectra and those determined by ellipsometry, which reveal rapidly strengthening absorption passing 105 cm-1 at 2.2 eV. Furthermore, these results suggest beneficial photovoltaic performance due to strong optical absorption arising from unusually strong electron-hole interactions in polycrystalline CuSbS 2 material.

Authors:
 [1];  [2];  [3]; ORCiD logo [4];  [1]; ORCiD logo [1];  [5];  [6]; ORCiD logo [5]; ORCiD logo [7]; ORCiD logo [1]
  1. Stephenson Institute for Renewable Energy, Liverpool (United Kingdom)
  2. Univ. College London, London (United Kingdom)
  3. Norwegian Univ. of Science and Technology, Trondheim (Norway)
  4. Wroclaw Univ. of Technology, Wroclaw (Poland)
  5. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  6. Univ. of Liverpool, Liverpool (United Kingdom)
  7. Univ. College London, London (United Kingdom); Diamond Light Source Ltd., Didcot (United Kingdom)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
OSTI Identifier:
1458822
Alternate Identifier(s):
OSTI ID: 1441077
Report Number(s):
NREL/JA-5K00-71226
Journal ID: ISSN 2166-532X
Grant/Contract Number:
AC36-08GO28308
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 6; Journal Issue: 8; Journal ID: ISSN 2166-532X
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; dielectrics; excitons; absorption spectroscopy; electromagnetic transitions; optical absorption; band gap; band structure; solar energy

Citation Formats

Birkett, Max, Savory, Christopher N., Rajpalke, Mohana K., Linhart, Wojciech M., Whittles, Thomas J., Gibbon, James T., Welch, Adam W., Mitrovic, Ivona Z., Zakutayev, Andriy, Scanlon, David O., and Veal, Tim D.. Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2. United States: N. p., 2018. Web. doi:10.1063/1.5030207.
Birkett, Max, Savory, Christopher N., Rajpalke, Mohana K., Linhart, Wojciech M., Whittles, Thomas J., Gibbon, James T., Welch, Adam W., Mitrovic, Ivona Z., Zakutayev, Andriy, Scanlon, David O., & Veal, Tim D.. Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2. United States. doi:10.1063/1.5030207.
Birkett, Max, Savory, Christopher N., Rajpalke, Mohana K., Linhart, Wojciech M., Whittles, Thomas J., Gibbon, James T., Welch, Adam W., Mitrovic, Ivona Z., Zakutayev, Andriy, Scanlon, David O., and Veal, Tim D.. Fri . "Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2". United States. doi:10.1063/1.5030207. https://www.osti.gov/servlets/purl/1458822.
@article{osti_1458822,
title = {Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2},
author = {Birkett, Max and Savory, Christopher N. and Rajpalke, Mohana K. and Linhart, Wojciech M. and Whittles, Thomas J. and Gibbon, James T. and Welch, Adam W. and Mitrovic, Ivona Z. and Zakutayev, Andriy and Scanlon, David O. and Veal, Tim D.},
abstractNote = {The temperature-dependence of the band gap of the proposed photovoltaic absorber copper antimony sulphide (CuSbS2) has been studied by Fourier-transform infrared spectroscopy. The direct gap rises from 1.608 to 1.694 eV between 300 and 4.2 K. Below 200 K an exciton-like feature develops above the absorption edge at 1.82 eV. First-principles calculations evaluate band structure, band symmetries, and dipole selection rules, suggesting distinctly enhanced absorption for certain excitonic optical transitions. Striking consistency is seen between predicted dielectric and absorption spectra and those determined by ellipsometry, which reveal rapidly strengthening absorption passing 105 cm-1 at 2.2 eV. Furthermore, these results suggest beneficial photovoltaic performance due to strong optical absorption arising from unusually strong electron-hole interactions in polycrystalline CuSbS2 material.},
doi = {10.1063/1.5030207},
journal = {APL Materials},
number = 8,
volume = 6,
place = {United States},
year = {Fri Jun 08 00:00:00 EDT 2018},
month = {Fri Jun 08 00:00:00 EDT 2018}
}

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