First principle study on the electronic properties and Schottky contact of graphene adsorbed on MoS 2 monolayer under applied out-plane strain

Phuc, Huynh V.; Hieu, Nguyen N.; Hoi, Bui D.; Phuong, Le T.T.; Nguyen, Chương V.

doi:10.1016/j.susc.2017.10.011

Cited by 42 publications

(14 citation statements)

References 51 publications

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“…The energy band structures and the electronic density of states (DOS) for the three systems are shown in Figure 2 . It can be found that our calculated curves are well matched with the results of previous calculations [ 43 , 44 ]. As shown in Figure 2 , graphene is a zero bandgap material and MoS 2 is a material with a band gap of 1.73 eV.…”

Section: Resultssupporting

confidence: 89%

Optical Properties of Graphene/MoS2 Heterostructure: First Principles Calculations

Qiu

Zhao

et al. 2018

Nanomaterials

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The electronic structure and the optical properties of Graphene/MoS2 heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly when compared with single-layer MoS2. Redshifts of the absorption coefficient, refractive index, and the reflectance appear in the GM system; however, blueshift is found for the energy loss spectrum. Electronic structure and optical properties of single-layer graphene and MoS2 are changed after they are combined to form the heterostructure, which broadens the extensive developments of two-dimensional materials.

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Section: Resultssupporting

confidence: 89%

Optical Properties of Graphene/MoS2 Heterostructure: First Principles Calculations

Qiu

Zhao

et al. 2018

Nanomaterials

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“…To know the effect of the adsorbed water molecule in (3×3) supercell of monolayer MoS 2 , first need to understand the electronic properties of (3×3) supercell structure of MoS 2 . It is a wide band gap semiconductor of band gap value 1.65 eV , this value is close to the experimentally reported value of 1.80 eV (Phuc et al, 2018). The bandgap energy of w ad -MoS 2 was found to be 1.19 eV which is less than the reported band gap energy value of supercell MoS 2 .…”

Section: Electronic Propertiessupporting

confidence: 82%

Structural, Electronic and Magnetic Properties of Defected Water Adsorbed Single-Layer MoS2

Neupane

Adhikari

2021

J. Inst. Sci. Tech.

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Water adsorbed in MoS2 (wad-MoS2), 1S atom vacancy defect in wad-MoS2 (1S-wad-MoS2), 2S atoms vacancy defects in wad-MoS2 (2S-wad-MoS2), and 1Mo atom vacancy defect in wad-MoS2 (Mo-wad-MoS2) materials were constructed, and their structural, electronic, and magnetic properties were studied by spin-polarized density functional theory (DFT) based first-principles calculations. The wad-MoS2, 1S-wad-MoS2, 2S-wad-MoS2, and Mo-wad-MoS2 materials were found stable. From band structure calculations, wad-MoS2, 1S-wad-MoS2 and 2S-wad-MoS2 materials open energy bandgap of values 1.19 eV, 0.65 eV and 0.38 eV respectively. Also, it was found that the conductivity strength of the material increases with an increase in the concentration of S atom vacancy defects in the structure. On the other hand, the Mo-wad-MoS2 material has metallic properties because energy bands of electrons crossed the Fermi energy level in the band structure. For the investigation of magnetic properties, the density of states (DoS) and partial density of states (PDoS) calculations were used and found that wad-MoS2, 1S-wad-MoS2, and 2S-wad-MoS2 are non-magnetic materials, while Mo-wad-MoS2 is a magnetic material. The total magnetic moment of Mo-wad-MoS2 has a value of 2.66 µB/cell, due to the arrangement of unpaired up-spin and down-spin of electrons in 3s & 3p orbitals of S atoms; and 4p, 4d & 5s orbitals of Mo atoms in the material.

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“…where, [30]. That also can be found in the previous study of monolayer MoS 2 stacked on the graphene bilayer system [31].…”

Section: Dft Calculationssupporting

confidence: 77%

Interfacial Thermal Conductance across Graphene/MoS2 van der Waals Heterostructures

Wang

Xie

et al. 2020

Energies

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The thermal conductivity and interface thermal conductance of graphene stacked MoS2 (graphene/MoS2) van der Waals heterostructure were studied by the first principles and molecular dynamics (MD) simulations. Firstly, two different heterostructures were established and optimized by VASP. Subsequently, we obtained the thermal conductivity (K) and interfacial thermal conductance (G) via MD simulations. The predicted Κ of monolayer graphene and monolayer MoS2 reached 1458.7 W/m K and 55.27 W/m K, respectively. The thermal conductance across the graphene/MoS2 interface was calculated to be 8.95 MW/m2 K at 300 K. The G increases with temperature and the interface coupling strength. Finally, the phonon spectra and phonon density of state were obtained to analyze the changing mechanism of thermal conductivity and thermal conductance.

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First principle study on the electronic properties and Schottky contact of graphene adsorbed on MoS 2 monolayer under applied out-plane strain

Cited by 42 publications

References 51 publications

Optical Properties of Graphene/MoS2 Heterostructure: First Principles Calculations

Optical Properties of Graphene/MoS2 Heterostructure: First Principles Calculations

Structural, Electronic and Magnetic Properties of Defected Water Adsorbed Single-Layer MoS2

Interfacial Thermal Conductance across Graphene/MoS2 van der Waals Heterostructures

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