Influence of vacancy defects on the electronic and optical properties of graphene/MoS2 heterostructures: A first principles study

Wu, Xin; Cheng, Hailong; Luo, Xinchun

doi:10.1016/j.mtcomm.2023.105313

Cited by 4 publications

(4 citation statements)

References 38 publications

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“…According to the Mulliken population analysis, it has been demonstrated that an appreciable amount of charge transfer occurs between gas molecules and a germanene nanosheet. In addition, defect-induced nanomaterial can be a superior candidate for using in optoelectronic applications, [45][46][47][48] because the introduction of defect in a nanomaterial provides tunable optical properties. The optical and magnetic properties of freestanding silicene and germanene system have been investigated by introducing mono-and di-vacancy, as well as doping phosphorus and aluminium.…”

Section: Computational and Simulation Resultsmentioning

confidence: 99%

Computational Modeling, Simulation and Tight–Binding Analysis of Electronic Characteristics of Defective Germanene Nanoribbons for Future Applications of High Sensitivity Ge-Based Nanosensors

Rahmani,

Mohammadi

2023

ECS J. Solid State Sci. Technol.

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In this research, the electronic characteristics of germanene sheet and nanoribbons using the computational modeling, simulation and tight binding approximation are investigated. Our analysis is focused on the pristine sheet of germanene as well as defective monolayer. The obtained results show that applying the Stone–Wales defect into the germanene monolayer changes the energy band structure. The E-k curves around the Dirac point are no longer linear, in which a band gap is opened, and the Fermi velocity is reduced. Furthermore, the main parameters such as density of states, carrier concentration in degenerate and non-degenerate limits, carrier effective mass, conductance and AC conductivity of germanene are analytically modeled with the inclusion of the spin–orbit coupling effect, temperature and ribbon width. Obtained results demonstrate that the inclusion of the spin–orbit coupling makes a small splitting of the energy levels and creating a small band gap. Finally, the Tight binding and computational values are compared with our simulation results and available data, and a rational agreement is reported in terms of trend and value. The findings of this study provide theoretical reference for the design of germanene-based nanosensors and optoelectronic devices.

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Section: Computational and Simulation Resultsmentioning

confidence: 99%

Computational Modeling, Simulation and Tight–Binding Analysis of Electronic Characteristics of Defective Germanene Nanoribbons for Future Applications of High Sensitivity Ge-Based Nanosensors

Rahmani,

Mohammadi

2023

ECS J. Solid State Sci. Technol.

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“…42 The influence of defects on the optical spectrum of MoS 2 heterostructures has been theoretically assessed. 43 Clearly, a spatial resolution beyond current far-field optics is needed to optically study a single defect. For this reason, in this section, we envision a method that has yet to develop its full potential based on dielectric microspheres and put it into context by comparing it with already available subdiffractive optical methods aimed at increasing longitudinal resolution (localization along the objective axis), lateral resolution (localization orthogonal to the objective axis), or both.…”

Section: ■ Microsphere-aided Microscopymentioning

confidence: 99%

“…As recently demonstrated, nanometer-scale defects associated with C impurities in aged MoS 2 films form at average distances of the order of tens of nanometers . The influence of defects on the optical spectrum of MoS 2 heterostructures has been theoretically assessed . Clearly, a spatial resolution beyond current far-field optics is needed to optically study a single defect.…”

Section: Microsphere-aided Microscopymentioning

confidence: 99%

Optical Time-Resolved Microscopy on Few-Atoms-Thick Materials

Mermoul,

Ruzankina,

Giannetti

et al. 2024

J. Phys. Chem. C

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In the past decade, the emergence of ultrathin 2D films consisting of only a few atomic layers deposited on various substrates sparked new ideas and research. This Perspective provides a nonexhaustive review of utilizing ultrafast optical pump−probe microscopy and the models for fitting experimental data that emerged in the past few years. We will focus on retrieving optically induced modifications of material parameters from pump−probe data on 2D materials, involving the inversion of Maxwell's equations and discussing new methods to localize optical interactions to capture the response of 2D films with increased resolution and sensitivity. These areas represent promising avenues for advancing our understanding of the dynamic behavior of ultrathin 2D films and their response to ultrafast optically induced transients.

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“…Moreover, other two-dimensional heterostructures with vacancies such as GaN/AlGaN [31], graphene/WSe 2 [32], ZnO/WSe 2 [33] and graphene/MoS 2 [34,35] have also been investigated and the results confirmed that vacancies obviously have a significant impact on the electronic and optical properties of heterojunctions. But until now, it is still difficult to obtain defects through experiments at the atomic and electronic levels.…”

mentioning

confidence: 91%

The study of electronic and optical properties of ZnO/MoS₂ and its vacancy heterostructures by first principles

Wang,

Zhang,

2024

Int J of Quantum Chemistry

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Based on the first principles calculation, the effects of vacancies on the structural, electronic and optical properties of ZnO/MoS2 heterostructure are investigated in this work. The results show that vacancies could exist stably in the heterojunctions and cause a significant decrease in bandgap. ZnO/MoS2 with an O vacancy maintains semiconductor property with a bandgap of 0.119 eV, while heterostructure with a Zn vacancy exhibits metallic characteristic. Furthermore, the absorption capability of defective heterojunctions has been extended to infrared light region with obvious redshift. To sum up, vacancy engineering effectively changes the electronic and optical properties of ZnO/MoS2 heterostructure, which provides a feasible approach for adjusting the optoelectronic properties of two‐dimensional heterostructures and broadening their application in functional nanoelectronic and optoelectronic devices.

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Influence of vacancy defects on the electronic and optical properties of graphene/MoS2 heterostructures: A first principles study

Cited by 4 publications

References 38 publications

Computational Modeling, Simulation and Tight–Binding Analysis of Electronic Characteristics of Defective Germanene Nanoribbons for Future Applications of High Sensitivity Ge-Based Nanosensors

Computational Modeling, Simulation and Tight–Binding Analysis of Electronic Characteristics of Defective Germanene Nanoribbons for Future Applications of High Sensitivity Ge-Based Nanosensors

Optical Time-Resolved Microscopy on Few-Atoms-Thick Materials

The study of electronic and optical properties of ZnO/MoS₂ and its vacancy heterostructures by first principles

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Influence of vacancy defects on the electronic and optical properties of graphene/MoS2 heterostructures: A first principles study

Cited by 4 publications

References 38 publications

Computational Modeling, Simulation and Tight–Binding Analysis of Electronic Characteristics of Defective Germanene Nanoribbons for Future Applications of High Sensitivity Ge-Based Nanosensors

Computational Modeling, Simulation and Tight–Binding Analysis of Electronic Characteristics of Defective Germanene Nanoribbons for Future Applications of High Sensitivity Ge-Based Nanosensors

Optical Time-Resolved Microscopy on Few-Atoms-Thick Materials

The study of electronic and optical properties of ZnO/MoS2 and its vacancy heterostructures by first principles

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The study of electronic and optical properties of ZnO/MoS₂ and its vacancy heterostructures by first principles