Enhanced photocatalytic performance of a stable type-II PtSe/GaSe van der Waals heterostructure

In this investigation, the structural, electronic, and optical properties of two-dimensional van der Waals heterostructure (vdwHS) PtSe 2 /GaSe with three different configurations have been studied using density functional theory with the generalized gradient approximation. All three optimized vdwHS...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Physical chemistry chemical physics : PCCP 2023-08, Vol.25 (33), p.22258-22274
Hauptverfasser: Parmar, P. R, Khengar, S. J, Sonvane, Yogesh, Thakor, P. B
Format: Artikel
Sprache:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:In this investigation, the structural, electronic, and optical properties of two-dimensional van der Waals heterostructure (vdwHS) PtSe 2 /GaSe with three different configurations have been studied using density functional theory with the generalized gradient approximation. All three optimized vdwHSs PtSe 2 /GaSe have positive phonon frequencies and hexagonal unit cells. The hybrid exchange-correlation functional has been employed to study the electronic properties of vdwHSs PtSe 2 /GaSe. The vdwHSs PtSe 2 /GaSe shows semiconducting behavior with indirect Type-II bandgaps, which have been confirmed by the charge density difference, electrostatic potential, work function, and band edge calculations. Additionally, from the band edge positions, the vdwHSs PtSe 2 /GaSe are analyzed for photocatalytic activities. The optical properties such as extinction coefficient, refractive index, reflectivity, energy loss spectrum, and absorption coefficient have been studied using norm-conserving pseudo-potentials. The vdwHSs PtSe 2 /GaSe exhibit consistent absorption from the visible to the ultraviolet region of the electromagnetic spectrum. From the obtained results, we conclude that vdwHSs PtSe 2 /GaSe could be utilized for H 2 production through photocatalytic activity as well as for optoelectronic devices and their application. In this investigation, the optoelectronic properties and photocatalytic activity of two-dimensional van der Waals heterostructure PtSe 2 /GaSe with three different configurations have been studied using density functional theory.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp01338c