Issue 33, 2023

Enhanced photocatalytic performance of a stable type–II PtSe2/GaSe van der Waals heterostructure

Abstract

In this investigation, the structural, electronic, and optical properties of two-dimensional van der Waals heterostructure (vdwHS) PtSe2/GaSe with three different configurations have been studied using density functional theory with the generalized gradient approximation. All three optimized vdwHSs PtSe2/GaSe have positive phonon frequencies and hexagonal unit cells. The hybrid exchange–correlation functional has been employed to study the electronic properties of vdwHSs PtSe2/GaSe. The vdwHSs PtSe2/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 PtSe2/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 PtSe2/GaSe exhibit consistent absorption from the visible to the ultraviolet region of the electromagnetic spectrum. From the obtained results, we conclude that vdwHSs PtSe2/GaSe could be utilized for H2 production through photocatalytic activity as well as for optoelectronic devices and their application.

Graphical abstract: Enhanced photocatalytic performance of a stable type–II PtSe2/GaSe van der Waals heterostructure

Supplementary files

Article information

Article type
Paper
Submitted
24 Mar 2023
Accepted
31 Jul 2023
First published
01 Aug 2023

Phys. Chem. Chem. Phys., 2023,25, 22258-22274

Enhanced photocatalytic performance of a stable type–II PtSe2/GaSe van der Waals heterostructure

P. R. Parmar, S. J. Khengar, Y. Sonvane and P. B. Thakor, Phys. Chem. Chem. Phys., 2023, 25, 22258 DOI: 10.1039/D3CP01338C

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