Tailoring the electronic and photocatalytic properties of Mo1−xWx S2 monolayers via biaxial strain
Source abstract
Abstract
Using total energy calculations, we thoroughly looked into the two-dimensional (2D) ternary Mo1−xWxS2 monolayers by exploring their electronic band structures and photocatalytic activity. We observed that all the monolayers are direct bandgap semiconductors with proper band edge positions for water splitting applications. Moreover, a negative value of formation energy and Helmholtz free energy confirms that the miscibility of the alloyed monolayers is thermodynamically favorable. Interestingly, band edge positions of Mo0.75W0.25S2 monolayer are in the vicinity of the water redox potentials, indicating smooth charge transfer during the water splitting process. Furthermore, the modulation of electronic and photocatalytic properties of the Mo0.75W0.25S2 monolayer via biaxial strain has been investigated. The lower electron effective mass proposes better carrier mobility of the monolayers under tensile strain than the unstrained one. Moreover, the application of compressive strain up to 6% and tensile strain up to 2% maintained the suitable band edge positions with the water redox potentials. A 2% tensile strain-induced monolayer exhibited maximum intensity of solar light absorption, which is even more significant than the MoS2 monolayer. Our results exhibited that the improvement in photocatalytic activities could be achieved by alloying and strain engineering in MoS2 monolayer.
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Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Perovskite Materials and Applications
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References (75)
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