First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP 2 ) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications

Farkaš, Barbara; Živković, Aleksandar; Uahengo, Veikko; Dzade, Nelson Y.; de Leeuw, Nora H.

doi:10.1021/acsaem.1c03804

First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP ₂ ) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications

Journal Article · 31 January 2022 · ACS Applied Energy Materials

DOI:https://doi.org/10.1021/acsaem.1c03804· OSTI ID:1981972

^[1]; ^[2]; Uahengo, Veikko ^[3]; ^[4]; ^[5]

School of Chemistry, Cardiff University, Main Building, Park Place, CF10 3AT Cardiff, U.K.
School of Chemistry, Cardiff University, Main Building, Park Place, CF10 3AT Cardiff, U.K.; Department of Earth Sciences, Utrecht University, Princetonlaan 8a, 3548 CB Utrecht, The Netherlands
Department of Chemistry and Biochemistry, University of Namibia, 340 Mandume Ndemufayo Avenue, Windhoek 9000, Namibia
School of Chemistry, Cardiff University, Main Building, Park Place, CF10 3AT Cardiff, U.K.; John and Willie Leone Family Department of Energy and Mineral Engineering, The Pennsylvania State University, 212 Hosler Building, University Park, Pennsylvania 16802, United States
School of Chemistry, Cardiff University, Main Building, Park Place, CF10 3AT Cardiff, U.K.; Department of Earth Sciences, Utrecht University, Princetonlaan 8a, 3548 CB Utrecht, The Netherlands; School of Chemistry, University of Leeds, Wodehouse Lane, Leeds LS2 9JT, U.K.

Not provided.

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Joint Center for Energy Storage Research (JCESR)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1981972

Journal Information:: ACS Applied Energy Materials, Journal Name: ACS Applied Energy Materials Journal Issue: 2 Vol. 5; ISSN 2574-0962

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

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First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP 2 ) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications

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First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP ₂ ) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications