@article{e9c3553585db4dbd85b88e2e594ca14e,
title = "First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications",
abstract = "The resurgence of interest in zinc phosphide compounds as efficient solar absorbers has initiated increasing efforts to improve their stability under humid and oxygen-rich conditions. Although organic functionalization has been suggested as a promising strategy to passivate zinc phosphide nanoparticles, fundamental atomic-level insights into the adsorption processes and structures at zinc diphosphide (ZnP2) surfaces are still lacking. In this study, the interactions between 4-aminothiophenol and the low-Miller index surfaces of monoclinic ZnP2 have been investigated by means of density functional theory calculations. A bidentate adsorption mode, in which 4-aminothiophenol binds through both its functional groups via Zn-N and Zn-S bonds, was predicted to be the strongest form of interaction, and monolayer-functionalized ZnP2 surfaces were found to be highly stable under adsorbate-rich conditions. Changes in the equilibrium morphology of ZnP2 nanocrystallites upon functionalization and effects of humidity are also discussed. The results are expected to contribute toward the rational design of ZnP2-based materials for photovoltaic (PV) devices.",
keywords = "4-aminothiophenol, DFT, functionalization, photovoltaics, zinc diphosphide",
author = "Barbara Farka{\v s} and Aleksandar {\v Z}ivkovi{\'c} and Veikko Uahengo and Dzade, {Nelson Y.} and {de Leeuw}, {Nora H.}",
note = "Funding Information: A.{\v Z}. is grateful to Cardiff University for support through a research scholarship from the School of Chemistry, and BF thanks EPSRC for a Ph.D. studentship (grant no. EP/R512503/1). N.H.d.L acknowledges the UK Economic and Social Research Council (grant no. ES/N013867/1) and the National Research Foundation, South Africa, for funding of a UK-SA Newton Ph.D. partnership program, and N.H.d.L. and V.U. thank the Royal Society and UK Department for International Development for funding under the ACBI program. We further acknowledge funding by the UK Engineering and Physical Sciences Research Council (N.Y.D.: grant no. EP/S001395/1; N.H.d.L.: grant no. EP/K009567/2) and the Netherlands Research Council NWO (N.H.d.L: ECHO grant 712.018.005). N.Y.D. also acknowledges the support of the College of Earth and Mineral Sciences and the John and Willie Leone Family Department of Energy and Mineral Engineering of the Pennsylvania State University. This work was performed using the computational facilities of the Centre for High Performance Computing (CHPC) in Cape Town. Publisher Copyright: {\textcopyright} 2022 American Chemical Society",
year = "2022",
month = feb,
day = "28",
doi = "10.1021/acsaem.1c03804",
language = "English",
volume = "5",
pages = "2318--2328",
journal = "ACS Applied Energy Materials",
issn = "2574-0962",
publisher = "American Chemical Society",
number = "2",
}