Structural defects in a Janus MoSSe monolayer: A density functional theory study

Mehdipour, Hamid; Kratzer, Peter

doi:10.1103/physrevb.106.235414

Cited by 8 publications

(5 citation statements)

References 50 publications

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“…Figure S1: The phonon dispersion curves for Ru S2 /V Bi -BiTeBr; Table S1: The ∆G H* values of different DFT calculation methods for Ru S2 /V Bi -BiTeBr. References [20,35,[55][56][57][58] are cited in the Supplementary Materials.…”

Section: Supplementary Materialsmentioning

confidence: 99%

Theoretical Study of Single-Atom Catalysts for Hydrogen Evolution Reaction Based on BiTeBr Monolayer

Yang,

Luo

2024

Materials

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Developing an inexpensive and efficient catalyst for a hydrogen evolution reaction (HER) is an effective measure to alleviate the energy crisis. Single-atom catalysts (SACs) based on Janus materials demonstrated promising prospects for the HER. Herein, density functional theory calculations were conducted to systematically investigate the performance of SACs based on the BiTeBr monolayer. Among the one hundred and forty models that were constructed, fourteen SACs with potential HER activity were selected. Significantly, the SAC, in which a single Ru atom is anchored on a BiTeBr monolayer with a Bi vacancy (RuS2/VBi-BiTeBr), exhibits excellent HER activity with an ultra-low |ΔGH*| value. A further investigation revealed that RuS2/VBi-BiTeBr tends to react through the Volmer–Heyrovsky mechanism. An electronic structure analysis provided deeper insights into this phenomenon. This is because the Tafel pathway requires overcoming steric hindrance and disrupting stable electron filling states, making it challenging to proceed. This study finally employed constant potential calculations, which approximate experimental situations. The results indicated that the ΔGH* value at pH = 0 is 0.056 eV for RuS2/VBi-BiTeBr, validating the rationality of the traditional Computational Hydrogen Electrode (CHE) method for performance evaluation in this system. This work provides a reference for the research of new HER catalysts.

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Section: Supplementary Materialsmentioning

confidence: 99%

Theoretical Study of Single-Atom Catalysts for Hydrogen Evolution Reaction Based on BiTeBr Monolayer

Yang,

Luo

2024

Materials

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“…These various preparation schemes result in intricate differences in the end product as the quality of bulk materials in terms of structure often exceeds that of CVD materials. The latter are usually prone to intrinsic defects 22–24 and they typically exhibit a stronger interaction with the substrate leading to increased strain and doping. 25,26…”

Section: Introductionmentioning

confidence: 99%

“…E-mail: marika.schleberger@uni-due.de These various preparation schemes result in intricate differences in the end product as the quality of bulk materials in terms of structure often exceeds that of CVD materials. The latter are usually prone to intrinsic defects [22][23][24] and they typically exhibit a stronger interaction with the substrate leading to increased strain and doping. 25,26 Strain and doping are important properties but are oftentimes difficult to measure directly, thus a reliable workaround is needed for their evaluation.…”

Section: Introductionmentioning

confidence: 99%

Evaluating strain and doping of Janus MoSSe from phonon mode shifts supported by ab initio DFT calculations

et al. 2023

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“…In recent years, progress in experimental synthesis techniques, such as pulsed-laser deposition plasma treatment, − have made it feasible to create TMDs with different chalcogen atoms on either side, e.g., S on one side and Se on the other. Such TMD layers possess an built-in electrical dipole moment …”

mentioning

confidence: 99%

“…Such TMD layers 11 possess an built-in electrical dipole moment. 12 In combination with a pure TMD into a bilayer, a Janus layer has already been shown to enhance the transfer of carriers. 13 This raises the question of whether this dipole moment can help to separate electron and hole carriers generated in the organic part of the heterostructure.…”

mentioning

confidence: 99%

Accelerated Electron–Hole Separation at the Organic–Inorganic Anthracene/Janus MoSSe Interface

Mehdipour,

Kratzer,

Tafreshi

et al. 2024

J. Phys. Chem. Lett.

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Organic light-absorbing materials with two-dimensional semiconductor layers as contact electrodes are promising for efficient and flexible low-cost solar cells. Considering anthracene as an absorber and a MoSSe Janus monolayer, we use non-adiabatic molecular dynamics to show that electron transfer from anthracene to MoSSe is faster on the Se side than the S side. The transfer from anthracene to MoS 2 and MoSe 2 monolayers takes intermediate times. As a rule, we find that a shorter adsorption distance produces a stronger donor−acceptor coupling. The smaller distance on the Se side is rationalized by the attractive force between the intrinsic dipole moment of the Janus structure and that of the molecule induced due to adsorption. Quantum coherence also affects the transfer time. The study provides detailed insights into adsorption of molecules on Janus structures and the resulting electronic and electron vibrational interactions. The results suggest that the dipole interaction plays an important role in the thermodynamic stability, alignment of electronic levels, and electron vibrational dynamics.

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Structural defects in a Janus MoSSe monolayer: A density functional theory study

Cited by 8 publications

References 50 publications

Theoretical Study of Single-Atom Catalysts for Hydrogen Evolution Reaction Based on BiTeBr Monolayer

Theoretical Study of Single-Atom Catalysts for Hydrogen Evolution Reaction Based on BiTeBr Monolayer

Evaluating strain and doping of Janus MoSSe from phonon mode shifts supported by ab initio DFT calculations

Accelerated Electron–Hole Separation at the Organic–Inorganic Anthracene/Janus MoSSe Interface

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