First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber

Abstract Cu2SrSnS4 (CSTS) is a promising alternative candidate to Cu2ZnSnS4 (CZTS) for single- or multi-junction photovoltaics (PVs) owing to its efficient light-absorbing capability, earth-abundant, nontoxic constituents, and suitable defect properties. However, as a novel absorber material, severa...

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Autor principal:	Nelson Y. Dzade
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/237ffb822e6b4dcb8cc464fc1723c85b
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spelling	oai:doaj.org-article:237ffb822e6b4dcb8cc464fc1723c85b2021-12-02T13:30:11ZFirst-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber10.1038/s41598-021-84037-82045-2322https://doaj.org/article/237ffb822e6b4dcb8cc464fc1723c85b2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-84037-8https://doaj.org/toc/2045-2322Abstract Cu2SrSnS4 (CSTS) is a promising alternative candidate to Cu2ZnSnS4 (CZTS) for single- or multi-junction photovoltaics (PVs) owing to its efficient light-absorbing capability, earth-abundant, nontoxic constituents, and suitable defect properties. However, as a novel absorber material, several fundamental properties need to be characterized before further progress can be made in CSTS photovoltaics. In this letter, hybrid density functional theory (DFT) calculations have been used to comprehensively characterize for the first time, the electronic structure, band alignment, and optical properties of CSTS. It is demonstrated that CSTS possesses the ideal electronic structure (direct band gap of 1.98 eV and small photocarrier effective masses) and optical properties (high extinction coefficient and wide absorption) suitable for photovoltaic applications. Simulated X-ray photoelectron spectroscopy (XPS) valence band spectra using variable excitation energies show that Cu-3d electronic state dominates the valence band maximum of CSTS. Furthermore, the vacuum-aligned band diagram between CSTS and other common absorbers (CZTS, CIGS, CdTe) and the common n-type partner materials (CdS, ZnO) was constructed, which indicate staggered type-II band alignment at the CSTS/CdS and CSTS/ZnO interfaces. Based on these results, interface band offset engineering and alternative device architectures are suggested to improve charge carrier separation and power conversion efficiencies of CSTS.Nelson Y. DzadeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Nelson Y. Dzade First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber
description	Abstract Cu2SrSnS4 (CSTS) is a promising alternative candidate to Cu2ZnSnS4 (CZTS) for single- or multi-junction photovoltaics (PVs) owing to its efficient light-absorbing capability, earth-abundant, nontoxic constituents, and suitable defect properties. However, as a novel absorber material, several fundamental properties need to be characterized before further progress can be made in CSTS photovoltaics. In this letter, hybrid density functional theory (DFT) calculations have been used to comprehensively characterize for the first time, the electronic structure, band alignment, and optical properties of CSTS. It is demonstrated that CSTS possesses the ideal electronic structure (direct band gap of 1.98 eV and small photocarrier effective masses) and optical properties (high extinction coefficient and wide absorption) suitable for photovoltaic applications. Simulated X-ray photoelectron spectroscopy (XPS) valence band spectra using variable excitation energies show that Cu-3d electronic state dominates the valence band maximum of CSTS. Furthermore, the vacuum-aligned band diagram between CSTS and other common absorbers (CZTS, CIGS, CdTe) and the common n-type partner materials (CdS, ZnO) was constructed, which indicate staggered type-II band alignment at the CSTS/CdS and CSTS/ZnO interfaces. Based on these results, interface band offset engineering and alternative device architectures are suggested to improve charge carrier separation and power conversion efficiencies of CSTS.
format	article
author	Nelson Y. Dzade
author_facet	Nelson Y. Dzade
author_sort	Nelson Y. Dzade
title	First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber
title_short	First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber
title_full	First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber
title_fullStr	First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber
title_full_unstemmed	First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber
title_sort	first-principles insights into the electronic structure, optical and band alignment properties of earth-abundant cu2srsns4 solar absorber
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/237ffb822e6b4dcb8cc464fc1723c85b
work_keys_str_mv	AT nelsonydzade firstprinciplesinsightsintotheelectronicstructureopticalandbandalignmentpropertiesofearthabundantcu2srsns4solarabsorber
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First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber

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