Enhanced nonlinear optical response of graphene-based nanoflake van der Waals heterostructures

Kaur, Sumandeep; Pandey, Ravindra; Karna, Shashi P.

doi:10.1039/d0ra09636a

Cited by 12 publications

(7 citation statements)

References 78 publications

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“…[ 43 ] Various researchers have reported on the observation of SHG responses from even layers of TMDs and graphene by breaking their inversion symmetry through artificial stacking, [ 46,52,56,57 ] doping, [ 42,58,59 ] and heterostructures. [ 60 ] SHG response is highly dependent on absorption (%) in 2D layered materials ( Table 1 ). For instance, a significant enhancement in SHG intensity is found in 1L MoS 2 when SHG is in resonance with C‐excitons (2.8 eV).…”

Section: Fundamentals Of Optical Harmonic Generationmentioning

confidence: 99%

Optical Harmonic Generation in 2D Materials

Khan

Zhang

Ishfaq

et al. 2021

Adv Funct Materials

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2D materials are emerging as ideal candidates for fundamental investigations and new technologies due to their unique optoelectronic properties. Giant nonlinear susceptibility and perfect phase matching in 2D materials lead to extraordinary nonlinear light matter interactions, thus enabling several potential applications and fundamental scientific discoveries in nonlinear optics. For instance, second harmonic generation in 2D materials play an important role in optical devices such as, lasers, tunable waveguides, electro‐optic modulators, and switches. This review will discuss optical harmonic generation (OHG) processes, various characterization modes, and tuning techniques in 2D materials. The future prospectives for OHG in 2D materials is discussed. The extremely promising attributes of combining nonlinear optics and 2D materials is becoming a highly important multidisciplinary field.

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Section: Fundamentals Of Optical Harmonic Generationmentioning

confidence: 99%

Optical Harmonic Generation in 2D Materials

Khan

Zhang

Ishfaq

et al. 2021

Adv Funct Materials

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“…The use of the semiempirical method for NLO property calculations in this work was dictated by the computational complexities of the system considered. To assess the accuracy of the CPHF-PM7 results, the results were benchmarked by comparing them with the CPHF-DFT results for the pristine nanoflakes …”

Section: Methodsmentioning

confidence: 99%

“…To assess the accuracy of the CPHF-PM7 results, the results were benchmarked by comparing them with the CPHF-DFT results for the pristine nanoflakes. 27 The periodic DFT calculations were performed employing the Vienna Ab initio Simulation Package (VASP). 28 The electron exchange and correlation functional forms were treated within the framework of generalized gradient approximation using the Perdew−Burke−Ernzerhof (PBE) functional form.…”

Section: Methodsmentioning

confidence: 99%

Electronic Structure Calculations of Static Hyper(Polarizabilities) of Substrate-Supported Group-IV and -V Elemental Monolayers

2023

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The substrate-induced effects on the polarizability (α) and first dipole hyperpolarizability (β) of group-IV (i.e., graphene, silicene, germanene, stanene) and group-V (i.e., phosphorene, arsenene, antimonene, and bismuthene) elemental monolayer nanoflakes are investigated. Density functional theory calculations show that these monolayers are bound with varying degrees of interaction strength with the Ag(111) substrate surface. Calculated dipole moment and β values are zero for the centrosymmetric configurations of the pristine elemental monolayers. On the other hand, substrate-induced changes in the electronic densities at the interface lead to substantially enhanced values of β, making these materials attractive for applications in the nextgeneration photonic technologies at the nanoscale.

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“…The convergence criteria for the RMS density matrix and total energy were set at 10 −8 and 10 −6 eV, respectively. Note that including both the polarization and diffuse functions in the basis set is essential to describe the NLO properties [50] accurately. However, this becomes computationally expensive when the number of atoms increases from the monolayer to the quad-layer of borophene.…”

Section: Methodsmentioning

confidence: 99%

“…However, this becomes computationally expensive when the number of atoms increases from the monolayer to the quad-layer of borophene. Therefore, to calculate the layer-dependence of hyperpolarizabilities for multilayer borophene, we used a 6-31 G basis, which is reliable in terms of predicting the static components of both α and β, as recently demonstrated for graphene, phosphorene, the h-BN monolayer, and their nanoflake heterostructures [50].…”

Section: Methodsmentioning

confidence: 99%

First-Principles Study of Linear and Nonlinear Optical Properties of Multi-Layered Borophene

et al. 2021

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Anisotropic materials are of great interest due to their unique direction-dependent optical properties. Borophene, the two-dimensional analog of graphene consisting of boron atoms, has attracted immense research interest due to its exciting anisotropic electronic and mechanical properties. Its synthesis in several structural polymorphic configurations has recently been reported. The present work reports the layer-dependent optical absorption and hyperpolarizabilities of the buckled borophene (δ6-borophene). The results, based on density functional theory, show that multilayer borophene is nearly transparent with only a weak absorbance in the visible region, reflecting its anisotropic structural characteristics. The static first-order hyperpolarizability significantly increases with the number of layers, due mainly to interactions among the frontier orbitals in multilayer borophene. Transparency in the visible region combined with enhanced nonlinear optical properties makes the multilayer borophene important for future photonics technologies.

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Enhanced nonlinear optical response of graphene-based nanoflake van der Waals heterostructures

Abstract: The nonlinear optical properties of van der Waals bilayer heterostructures composed of graphene/h-BN and graphene/phosphorene nanoflakes are investigated using time-dependent density functional theory.

Cited by 12 publications

References 78 publications

Optical Harmonic Generation in 2D Materials

Optical Harmonic Generation in 2D Materials

Electronic Structure Calculations of Static Hyper(Polarizabilities) of Substrate-Supported Group-IV and -V Elemental Monolayers

First-Principles Study of Linear and Nonlinear Optical Properties of Multi-Layered Borophene

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