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First-principles prediction on Ag3SbS4 as a photovoltaic absorber
Mathematics and Physics Section, School of Pharmacy, Guangxi University of Chinese Medicine, Nanning 530200, China.
Guangxi Novel Battery Materials Research Center of Engineering Technology, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University, Nanning, 530004, China.
Guangxi Novel Battery Materials Research Center of Engineering Technology, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University, Nanning, 530004, China.
Guangxi Novel Battery Materials Research Center of Engineering Technology, Guangxi Colleges and Universities Key Laboratory of Blue Energy and Systems Integration, State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University, Nanning, 530004, China.
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2023 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 183, article id 111655Article in journal (Refereed) Published
Abstract [en]

Generally, tetrahedrally coordinated Ag-based chalcogenides have wider band gaps than their Cu-based counterparts. Recent studies have suggested Cu3SbS4 as the absorber in low-cost and low-toxicity photovoltaic (PV), however its band gap is ∼0.5 eV smaller than the ideal value of ∼1.3 eV. In this work, we investigate Ag3SbS4 by first-principles means, since one can anticipate improved optical properties for this compound. The results indeed demonstrate that enargite Ag3SbS4 is a direct-gap semiconductor with a band gap of 1.38 eV, thus optimal for single-junction solar cells. Furthermore, its carrier effective masses, optical coefficients and spectroscopic limited maximum efficiency are comparable to well-established PV compounds. The compound exhibits also thermodynamical and dynamical stability. Hence, based on the present theoretical study we predict that Ag3SbS4 could be a candidate for absorber in high-efficient thin-film PVs.

Place, publisher, year, edition, pages
Elsevier BV , 2023. Vol. 183, article id 111655
Keywords [en]
Ag SbS 3 4, First-principles calculations, Optical property, PV absorber, Stability
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-337783DOI: 10.1016/j.jpcs.2023.111655ISI: 001079220400001Scopus ID: 2-s2.0-85170428285OAI: oai:DiVA.org:kth-337783DiVA, id: diva2:1803392
Note

QC 20231009

Available from: 2023-10-09 Created: 2023-10-09 Last updated: 2025-12-05Bibliographically approved

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Persson, Clas

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