Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications

Whittles, Thomas J.; Veal, Tim D.; Savory, Christopher N.; Welch, Adam W.; de Souza Lucas, Francisco Willian; Gibbon, James T.; Birkett, Max; Potter, Richard J.; Scanlon, David O.; Zakutayev, Andriy; Dhanak, Vinod R.

doi:10.1021/acsami.7b14208

Title: Core Levels, Band Alignments, and Valence-Band States in CuSbS₂ for Solar Cell Applications

Journal Article · Fri Nov 10 00:00:00 EST 2017 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.7b14208· OSTI ID:1411518

^[1]; Veal, Tim D. ^[1]; Savory, Christopher N. ^[2]; Welch, Adam W. ^[3]; de Souza Lucas, Francisco Willian ^[3]; Gibbon, James T. ^[1]; Birkett, Max ^[1]; Potter, Richard J. ^[1];

^[4];

^[3]; Dhanak, Vinod R. ^[5]

Univ. of Liverpool (United Kingdom)
Univ. College London (United Kingdom)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. College London (United Kingdom); Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool L69 7ZF, U.K.

The earth-abundant material CuSbS₂ (CAS) has shown good optical properties as a photovoltaic solar absorber material, but has seen relatively poor solar cell performance. To investigate the reason for this anomaly, the core levels of the constituent elements, surface contaminants, ionization potential, and valence-band spectra are studied by X-ray photoemission spectroscopy. The ionization potential and electron affinity for this material (4.98 and 3.43 eV) are lower than those for other common absorbers, including CuInxGa_(1-x)Se₂ (CIGS). Experimentally corroborated density functional theory (DFT) calculations show that the valence band maximum is raised by the lone pair electrons from the antimony cations contributing additional states when compared with indium or gallium cations in CIGS. The resulting conduction band misalignment with CdS is a reason for the poor performance of cells incorporating a CAS/CdS heterojunction, supporting the idea that using a cell design analogous to CIGS is unhelpful. These findings underline the critical importance of considering the electronic structure when selecting cell architectures that optimize open-circuit voltages and cell efficiencies.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1411518

Report Number(s):: NREL/JA-5K00-70595; TRN: US1800233

Journal Information:: ACS Applied Materials and Interfaces, Vol. 9, Issue 48; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 55 works

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14 SOLAR ENERGY
36 MATERIALS SCIENCE
band alignments
copper antimony sulfide
CuSbS2
density of states
DFT
thin-film solar cells
XPS

Title: Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications

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Title: Core Levels, Band Alignments, and Valence-Band States in CuSbS₂ for Solar Cell Applications