First-principles study of strained 2d mos2
WebIn this work, employing first-principles-based theoretical calculations, we systematically studied the bulge effect on the geometric, electronic, and transport properties of graphene. We demonstrate that the bulge formation can introduce mechanical strains (lower than 2%) to the graphene's lattice, which leads to a significant charge ... WebApr 11, 2024 · A generalised model has been presented that deconvolutes the intertwined relationship between strain and doping in graphene and MoS2 that could apply to other …
First-principles study of strained 2d mos2
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WebThe electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS 2) subjected to strain have been investigated using first-principles … We have achieved mobilities in excess of 200,000 cm 2 V −1 s −1 at electron … The first-principles computation of material properties, relying upon quantum …
WebApr 10, 2024 · First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS 2.Modifications in the electronic and phononic transport properties, under two anisotropic uniaxial strains along the armchair (AC) and zigzag … WebIn this study, we investigate the effect of uniaxial strain on the electronic properties of MoS 2 monolayer using first-principles calculations. Results show that a crossover of the K–K...
WebApr 20, 2024 · Much effort has been made for MoS2/CDs heterostructure application in the field of photocatalysts. However, the impacts of functional groups of CDs on the … WebJun 9, 2024 · Besides, the biaxial strain has a significant impact on the electronic properties. The energy bandgap of the ZnI 2 /CdS heterostructure decreases gradually as the compressive strain increases, reaching a minimum value of 1.162 eV at −6%. Also, a transformation from indirect bandgap to direct bandgap appears at strains of 4% and 6%.
WebJun 4, 2024 · Through first-principles calculations shown in Table 1, it is found that pristine [ 60, 94] and single vacancy [ 57, 60, 94 ]-MoS 2 monolayer are NM. Notably, when 19% …
WebMay 25, 2024 · In this paper, using the first principles based on density functional theory, the biaxial strain is carried out for the 2H structure of MoS 2. The crystal structure, … olympus ss2 5qhWebJul 5, 2024 · We have been able to show that with the deposition of thin film stressors, we are able to strain engineer 2D MoS 2. By controlling the film force, we are directly able … olympus stereo microphoneWebNov 8, 2024 · Here, the authors use Raman spectroscopy and first-principles calculations to unveil that MoS2, an archetypal layered material, possesses a coupling between in-plane uniaxial strain and interlayer ... olympus starry sky afWebOct 5, 2012 · We investigate the strain-dependent electronic and magnetic properties of two-dimensional (2D) monolayer and bilayer MoS(2), as well as 1D MoS(2) nanoribbons … is anxiety a health conditionWebJul 2, 2013 · Bilayer Raman data, details of first-principles calculations, and a simple two-level model to calculate the intensity of strained MoS 2. This material is available free of … olympus - stp tcsWebApr 25, 2024 · Using first-principle calculations based on density functional theory, we have systematically investigated the structural and electronic properties of hybrid systems composed of monolayer MoS2 and SiC. The systems include a MoS2/SiC superlattice, MoS2-SiC hetero-bilayer, and a hetero-trilayer. Among all the superlattices and hetero … olympus stf-8WebSep 8, 2024 · The electronic band structures, structural, and elastic properties of monolayer MoS 2 under the biaxial strains are investigated using DFT and DFT + U methods. Significant changes in the bond distances, bond angles, electronic structures, and effective mass of electron m e* (hole m h*) are observed under biaxial strain. olympus stream basic