Tuning Optical Properties of MoS2 Bulk and Monolayer Under Compressive and Tensile Strain: A First Principles Study

Kafi, F.; Shahri, R. Pilevar; Benam, M. R.; Akhtar, Arsalan

doi:10.1007/s11664-017-5643-1

Cited by 11 publications

(10 citation statements)

References 25 publications

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“…[25][26][27] It can affect the degree of orbital interaction; thus, the electronic structure and optical properties of 2D materials are significantly adjusted. [28,29] Previous research [30][31][32][33] indicates that strain is one of the basic techniques of band gap engineering. Applying strain can affect the properties of two-dimensional materials because it changes the distance and the relative position of atoms.…”

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confidence: 99%

Strain‐tunable electronic properties and optical properties of Hf₂CO₂ MXene

Zhang

et al. 2020

Int J of Quantum Chemistry

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Two-dimensional materials have been extensively applied because of their unusual electronic, mechanical, and optical properties. In this paper, the electronic structure and optical properties of Hf 2 CO 2 MXene under biaxial and uniaxial strains are investigated by the Heys-Scuseria-Ernzerhof (HSE06) method. Monolayer Hf 2 CO 2 can sustain stress up to 6.453 N/M for biaxial strain and 3.072 N/M for uniaxial strain. Monolayer Hf 2 CO 2 undergoes the transition from semiconductor to metal under −12% strain whether it is under biaxial or uniaxial strain. With the increasing biaxial compressive strain, the blue shift of Hf-d, O-p, and C-p orbitals in valence band maximum results in the metallization of monolayer Hf 2 CO 2 , while the red shift of Hf-d and O-p orbitals in conduction band minimum results in the metallization of monolayer Hf 2 CO 2 with increasing uniaxial compressive strain. The analysis of optical properties indicates that uniaxial strain weakens the reflectivity and refractive index of monolayer Hf 2 CO 2 in the visible-light range. In addition, the effective mass and the charge distribution under biaxial and uniaxial strains are also explored.

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confidence: 99%

Strain‐tunable electronic properties and optical properties of Hf₂CO₂ MXene

Zhang

et al. 2020

Int J of Quantum Chemistry

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“…To model strain‐induced permittivity changes, we have followed the results of a recent first principle study, where density functional theory is applied to investigate the pronounced strain dependency of the MoS 2 bandgap. [ 32 ] The subsequent effect on the material permittivity basically consists of a spectral shift, which, for a multilayer configuration, turns out to be as large as 0.5 eV per 1% compressive strain for the in‐plane component, and about two times larger for the out‐of‐plane component (see Figure 3 in ref. [32]).…”

Section: Resultsmentioning

confidence: 99%

“…[ 32 ] The subsequent effect on the material permittivity basically consists of a spectral shift, which, for a multilayer configuration, turns out to be as large as 0.5 eV per 1% compressive strain for the in‐plane component, and about two times larger for the out‐of‐plane component (see Figure 3 in ref. [32]). In our model, we have thus introduced a local spectral shift of the permittivity tensor components detailed by the local strain pattern S ( x ).…”

Section: Resultsmentioning

confidence: 99%

Geometrical Engineering of Giant Optical Dichroism in Rippled MoS₂ Nanosheets

Mennucci

Mazzanti

Martella³

et al. 2020

Advanced Optical Materials

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A cost effective method to tailor the optical response of large‐area nanosheets of 2D materials is described. A reduced effective metalayer model is introduced to capture the key‐role of the out‐of‐plane component of the dielectric tensor. Such a model indicates that the optical extinction of 2D materials can be strongly altered by controlling the geometry at the local (i.e., subwavelength) scale. In particular, a giant linear optical dichroism at normal incidence is demonstrated, with major features around the excitonic peaks, that can be tailored by acting on the average curvature and slope of the nanosheets. The approach is experimentally demonstrated in few‐layer MoS2 grown by chemical vapor deposition on cm‐scale anisotropic nanopatterned substrates prepared by a self‐assembling technique, based on defocused ion beam sputtering. Major variations in the photoluminescence spectrum as a function of the average curvature and slope are also revealed. A full‐vectorial numerical study beyond the effective metalayer model and comprising strain effects induced by the geometry turns out to be consistent with such a complex scenario. The results demonstrate that the extrinsic geometrical engineering definitely opens viable way to tailor the optical properties and modulate bandgap of low dimensional materials.

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“…236 By DFT with generalized gradient approximation, anisotropic optical behaviour were observed in monolayer MoS 2 , whose reflectivity in the visible region could be modulated from 4% to 10% by compressive and tensile strain. 237 Moreover, external strain could also be employed to tune the optical properties of twisted heterostructures. It was reported that the absorption band of MoS 2 / PtS 2 had a red-shift and a broadening effect by ∼350 nm under 5% tensile strain.…”

Section: Optomechanical Propertiesmentioning

confidence: 99%