Mo-vacancy induced high performance for photocatalytic hydrogen production over MoS2 nanosheets cocatalyst

Xie, Wenjie; Li, Xuan; Zhang, Feng-Jun

doi:10.1016/j.cplett.2020.137276

Cited by 26 publications

(7 citation statements)

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“…Thus, we expect the simulations carried out in this work to overestimate the impact of V Mo on the interface properties. Nevertheless, if Mo vacancies are desired, these could also be introduced into the material via surface engineering, for instance, by heavy-ion irradiation or by chemical treatment …”

Section: Resultsmentioning

confidence: 99%

“…Nevertheless, if Mo vacancies are desired, these could also be introduced into the material via surface engineering, for instance, by heavy-ion irradiation 66 or by chemical treatment. 67 Figure 6. Average effective potential of the defect-free Au−MoS 2 structure, projected along the direction of the interface (top).…”

Section: Structures and Interface Energeticsmentioning

confidence: 99%

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Ab Initio Computer Simulations on Interfacial Properties of Single-Layer MoS₂ and Au Contacts for Two-Dimensional Nanodevices

Boschetto

Carapezzi

Delacour

et al. 2022

ACS Appl. Nano Mater.

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The functionality and performance of devices based on atomically thin two-dimensional (2D) materials strongly depend on the quality of the employed 2D material. Although molybdenum disulfide (MoS2) is an excellent candidate for future applications in nanoelectronics, MoS2 films have not yet reached the level of purity achieved in silicon technologies. At present, the formation of small and extended defects in the material is inevitable during the growth process, and this has a non-negligible impact on the electronic properties of MoS2. Furthermore, defects are also thought to affect nontrivially the resistance at the MoS2–metal contact and the injection of carriers. In this work, we systematically and thoroughly assess the impact of some of the most commonly occurring defects in MoS2 (such as vacancies, substitutions, and grain boundaries) not only from the point of view of the material’s properties but also by looking at MoS2–metal contacts. To do so, we carry out ab initio computer simulations in the density functional theory (DFT) framework coupled with surface simulations based on the Green’s function formalism. Our simulation approach allows us to obtain more realistic models of MoS2 interfaces with Au. Moreover, this is the first theoretical study in which the effect of grain boundaries on the MoS2–Au contact properties is explored. Results suggest that S vacancies have a detrimental impact on the quality of the metal contacts, whereas Mo vacancies strongly improve the electron injection from the metal to MoS2. Antisite Mo defects also increase the electron injection rate by acting as “conductive bridges” between the Au electrode and the 2D material. Finally, each of the grain boundaries considered here improves the quality of the contact. We expect our study to provide the necessary theoretical foundation for the design of MoS2–metal contacts with suitable characteristics.

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Section: Resultsmentioning

confidence: 99%

Section: Structures and Interface Energeticsmentioning

confidence: 99%

Ab Initio Computer Simulations on Interfacial Properties of Single-Layer MoS₂ and Au Contacts for Two-Dimensional Nanodevices

Boschetto

Carapezzi

Delacour

et al. 2022

ACS Appl. Nano Mater.

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“…40 Two peaks of 163.5 and 164.4 eV represent the exposed sulfur atoms. 41 The high resolution O 1s peak located at 530.0 eV disappeared in the obtained MoS 2 /CFC (Fig. 2d), which can be attributed to the breaking of Mo–O bonds.…”

Section: Resultsmentioning

confidence: 86%

Vapor-phase hydrothermal construction of defective MoS₂ for highly selective electrocatalytic hydrogenation of cinnamaldehyde

Tang

Han

2022

Mater. Adv.

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“…Wet chemical etching is a facile and mild strategy for creating atomic chalcogen and transition metal vacancies. Various reagents, such as H 2 O 2 , 52,53 NaBH 4 , [54][55][56] hydrazine, 57 and HCl, 58 have been utilized. For example, MoS 2 nanosheets are immersed in a H 2 O 2 solution to generate vacancies (Fig.…”

Section: Introductionmentioning

confidence: 99%

Atomic and structural modifications of two-dimensional transition metal dichalcogenides for various advanced applications

et al. 2022

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Mo-vacancy induced high performance for photocatalytic hydrogen production over MoS2 nanosheets cocatalyst

Cited by 26 publications

References 50 publications

Ab Initio Computer Simulations on Interfacial Properties of Single-Layer MoS₂ and Au Contacts for Two-Dimensional Nanodevices

Ab Initio Computer Simulations on Interfacial Properties of Single-Layer MoS₂ and Au Contacts for Two-Dimensional Nanodevices

Vapor-phase hydrothermal construction of defective MoS₂ for highly selective electrocatalytic hydrogenation of cinnamaldehyde

Atomic and structural modifications of two-dimensional transition metal dichalcogenides for various advanced applications

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Mo-vacancy induced high performance for photocatalytic hydrogen production over MoS2 nanosheets cocatalyst

Cited by 26 publications

References 50 publications

Ab Initio Computer Simulations on Interfacial Properties of Single-Layer MoS2 and Au Contacts for Two-Dimensional Nanodevices

Ab Initio Computer Simulations on Interfacial Properties of Single-Layer MoS2 and Au Contacts for Two-Dimensional Nanodevices

Vapor-phase hydrothermal construction of defective MoS2 for highly selective electrocatalytic hydrogenation of cinnamaldehyde

Atomic and structural modifications of two-dimensional transition metal dichalcogenides for various advanced applications

Contact Info

Product

Resources

About

Ab Initio Computer Simulations on Interfacial Properties of Single-Layer MoS₂ and Au Contacts for Two-Dimensional Nanodevices

Ab Initio Computer Simulations on Interfacial Properties of Single-Layer MoS₂ and Au Contacts for Two-Dimensional Nanodevices

Vapor-phase hydrothermal construction of defective MoS₂ for highly selective electrocatalytic hydrogenation of cinnamaldehyde