Tunable electronic structures, Rashba splitting, and optical and photocatalytic responses of MSSe-PtO2 (M = Mo, W) van der Waals heterostructures.
Nanoscale Adv
; 5(21): 5829-5837, 2023 Oct 24.
Article
em En
| MEDLINE
| ID: mdl-37881719
ABSTRACT
Binding energies, AIMD simulation and phonon spectra confirm both the thermal and dynamical stabilities of model-I and model-II of MSSe-PtO2 (M = Mo, W) vdWHs. An indirect type-II band alignment in both the models of MSSe-PtO2 vdWHs and a larger Rashba spin splitting in model-II than in model-I provide a platform for experimental design of MSSe-PtO2 vdWHs for optoelectronics and spintronic device applications. Transfer of electrons from the MSSe layer to the PtO2 layer at the interface of MSSe-PtO2 vdWHs makes MSSe (PtO2) p(n)-type. Large absorption in the visible region of MoSSe-PtO2 vdWHs, while blue shifts in WSSe-PtO2 vdWHs are observed. In the case of model-II of MSSe-PtO2 vdWHs, a further blue shift is observed. Furthermore, the photocatalytic response shows that MSSe-PtO2 vdWHs cross the standard water redox potentials confirming their capability to split water into H+/H2 and O2/H2O.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article