Insights from density functional theory calculations into the effects of the adsorption and dissociation of water on the surface properties of zinc diphosphide (ZnP₂) nanocrystals

Abstract

The effects of hydration/hydroxylation on the surface structure, composition, stabilities, morphology, and electronic properties of β-ZnP2, an emerging absorber materials for photovoltaic applications is unravelled.

First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications

“…The effect of humidity was introduced by adding the variation of surface energies with adsorbed water. A previous study has shown spontaneous interaction of water molecules with all ZnP 2 surfaces, and the calculated surface energies after full water monolayer adsorption under p = 1 atm ( p H 2 O = 0.035 atm) and T = 300 K have also been provided in the phase diagrams (red dashed lines). It has to be noted that only the lowest chemical potential of water needed for the formation of the full monolayer was considered, and the true surface energy could hence be even lower.…”

Chem4Energy: a consortium of the Royal Society Africa Capacity-Building Initiative

“…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 [47]. Zinc phosphides (ZnP 2 and Zn 3 P 2 ) are emerging [48] absorber materials for photovoltaic (PV) applications owing to their abundancy and non-toxic nature. We have investigated the structural, mechanical and optoelectronic properties of both the tetragonal (α) and monoclinic (β) phases of ZnP 2 using standard, Hubbard-corrected and screened hybrid DFT methods.…”

“…Furthermore, KNUST is opening its own materials/molecular modelling research laboratory to postgraduate students from other institutions, and particularly to sub-Saharan African partners. As part of this ongoing plan, [48] with permission from the Royal Society of Chemistry. )…”

“…(c) Changes in the surface energy of the (100) surface with respect to the chemical potential of water. (Reproduced from[48] with permission from the Royal Society of Chemistry. )…”