Unravelling the early oxidation mechanism of zinc phosphide (Zn₃P₂) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation

Abstract

This work unravels the early oxidation mechanism of the (001), (101), and (110) Zn3P2 surfaces in the presence of oxygen and water, using first-principles DFT-D3 calculations.

Rotated domains in selective area epitaxy grown Zn3P2: formation mechanism and functionality

“…Furthermore, HAADF-STEM opens the possibility to create 3D atomic models of the nanostructures under study, in order to get a deeper insight into the main growth processes from an atomistic point of view, and in parallel complement the study with DFT analysis for energetic calculations of the different interfaces created and a basic explanation of defect formation. 57,64,65 Strain relaxation mechanism evaluation will follow by performing HAADF-STEM image simulation, from the 3D atomic models, and extended dedicated analysis such as geometrical phase analysis (GPA). 66–69 The application of such technique to the experimental and simulated HAADF-STEM images ensures the possibility to verify the growth relaxation mechanisms involved in the nanostructure being studied, together with relative dilatation and rotation of the atomic planes, giving a complete illustration of the growth process characteristics.…”

Towards defect-free thin films of the earth-abundant absorber zinc phosphide by nanopatterning

“…This is to be expected, as through density functional theory (DFT) calculations we determined the surface energies for the facets to be E (101) ¼ 0.60 J m À2 < E (112) ¼ 0.84 J m À2 < E (001) ¼ 1.03 J m À2 . 47 Aer a certain time, which depends on the hole size and pitch, a pyramid enclosed only by the most stable (101) surfaces is formed. 47,48 The pyramidal shape is desirable due to it aiding in trapping light within the absorber layer.…”

“…47 Aer a certain time, which depends on the hole size and pitch, a pyramid enclosed only by the most stable (101) surfaces is formed. 47,48 The pyramidal shape is desirable due to it aiding in trapping light within the absorber layer. [49][50][51] Fig.…”

Heterotwin Zn3P2superlattice nanowires: the role of indium insertion in the superlattice formation mechanism and their optical properties

“…24,33 While the lateral facets in III-V superlattices, (111)A and (111)B, can exhibit different polarities, this is not the case for Zn 3 P 2 (101) facets as they are all Zn-terminated. 7,8,27 The supposed difference between the lateral facets has been cited as one of the driving forces for the formation of TSL nanowires. This argument cannot be applied to this case as Zn 3 P 2 does not display polar facets.…”

“…29 Consequently, all side facets of Zn 3 P 2 zigzag nanowires are always Zn-terminated. 27,33 This means that the mechanism through which Zn 3 P 2 obtains a zigzag morphology is inconsistent with the model proposed based on III-Vs. 8 In this paper we reveal the nature of the defects leading to the zigzag structure using aberration-corrected and analytical scanning transmission electron microscopy (STEM). In addition, we explain the formation mechanisms based on simulations of the surface energetics of the droplet as a function of the nanowire cross-section.…”