Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

Hu, Lei; Yi, Wencai; Tang, Jianting; Rao, Tongde; Ma, Zuju; Hu, Chuanbo; Zhang, Lei; Li, Tingzhen

doi:10.1039/c9ra05419g

Cited by 8 publications

(4 citation statements)

References 52 publications

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“…Optimized silicene shows buckled structure with a buckling height of 0.46 Å while optimized ZnS monolayer shows a planar graphene-like structure. These values are in good agreement with earlier studies [33,34]. Since the lattice mismatch for these two monolayers is 0.77% only, the heterostructure can be expected to form without difficulty.…”

Section: Structural Arrangement and Stabilitysupporting

confidence: 92%

First principles insight of silicene-ZnS-silicene trilayer heterostructure

et al. 2023

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Using Density Functional Theory (DFT), 2D hexagonal silicene-ZnS-silicene trilayer heterostructure was studied with van der Waals correction as implemented in Grimme’s method. Small lattice mismatch of about 0.77% only between silicene and ZnS monolayer suggest ease in formation of sandwiched heterostructure. The negative value of total energy at 298 K from MD simulation confirms its ground state stability. Unlike monolayer silicene, our trilayer heterostructure exhibits a direct band gap of 0.63 eV in its equilibrium state. Calculated elastic moduli predict that Si-ZnS-Si has an enhanced ability to resist tensile and shear deformation than the pristine silicene and ZnS monolayer. Due to strong van der Waal’s interaction between the layers, Si-ZnS-Si has much lower thermal coefficient of linear expansion and therefore is more stable against any thermally induced deformation. When a transverse external electric field is applied, we observe direct-to-indirect band gap transition. On increasing the electric field further, the heterostructure remains indirect band gap semiconductor until it abruptly transforms to metallic nature at 1.0 V/Å. Theoretical prediction of heterostructure property presented in this work may provide valuable data for developing future nanoelectronic devices.

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Section: Structural Arrangement and Stabilitysupporting

confidence: 92%

First principles insight of silicene-ZnS-silicene trilayer heterostructure

et al. 2023

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“…From the calculated conduction band and valence band (VB) values (Table 2), the VB values shifted to higher values (0.4459 eV) for ZnS-ZnO-rEPS. The values reported in Table 2, and the results from the simulations showed that the ZnO-ZnS sample exhibited a direct band gap similar to the reported results in previous studies [22,23]. The ZnS-ZnO-rEPS sample, shows an indirect band gap and the calculated band gap value for the nanocomposite of rEPS with ZnO and ZnS has not been reported elsewhere.…”

Section: Band Structuresupporting

confidence: 88%

Prediction of electronic properties of novel ZnS–ZnO-recycled expanded polystyrene nanocomposites by DFT

Akbarzadeh

Ayeler

Ibrahim

et al. 2022

Heliyon

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DFT calculations using Material Studio (2019) were used to ascertain the changes in electronic properties of recycled expanded polystyrene (rEPS) after modification with nanoparticles of ZnS and ZnO. The nanocomposites were obtained using rEPS and suitable metal salt precursors via a solvothermal method. The XRD analysis was conducted to obtain the crystallography data of the new rEPS-based nanocomposites. Using Material Studio simulation software, the potential photocatalytic properties of the new prepared material was predicted and information on the electronic band structure was extracted. The calculated band gap values for rEPS and ZnS-ZnO-rEPS nanocomposite were 4.217 eV and 2.698 eV, respectively. Furthermore, our results showed that the nanocomposite is a p-type semiconductor. From the electronic structure and the band gap narrowing, these nanocomposites obtained from a waste material may have some potential in photocatalytic applications.

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“…The theoretical explanation of the resonant effect on SHG was studied by Hu et. al., − which can be reflected by the dielectric function of the linear optical process. When materials are irradiated by a powerful laser, the second-order nonlinear polarizability can be written as a coupling of the laser electric field component and the second-order nonlinear coefficient susceptibility as follows P i ( λ 2 , θ , α , ϕ ) ∝ ∑ j , k χ italicijk × false( ϕ false) E j false( λ , θ , α false) E k false( λ , θ , α false) where χ ijk is the second-order nonlinear optical susceptibility, which is a third-rank tensor, ε 0 is the permittivity of vacuum, λ is the wavelength, and θ, α, and ϕ are the incident, polarized, and azimuthal angles, respectively.…”

Section: Resultsmentioning

confidence: 99%

High Solar Energy Utilization and Second-Order Nonlinear Optical Response of the Janus MoSTe/WSeTe vdW Heterostructure

Zhao,

Ma,

Yang

et al. 2024

J. Phys. Chem. C

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Materials with an excellent controllable nonlinear optical response play significant roles in terahertz and optical imaging fields. The rich surface and interface properties of Janus transition metal dichalcogenides (TMDs) provide an ideal platform for studying the physical properties. Here, we report a Janus MoSTe/ WSeTe vdW hetero structure with good mechanical stability, excellent electronic properties, and a linear/nonlinear optical response. Specifically, four possible interfaces are constructed, the mechanical strength gets doubled at the MoSTe monolayer, and the interfacial effect results in charge rearrangement and transformation of the band gap of the heterostructures from 0.36 to 1.33 eV; also, a stronger Rashba split occurs and the α R value reaches 0.65 eV/Å. Besides, the linear optical absorbance of the heterostructures is improved by about 10% over the component materials; the calculated absorbed photon flux J abs values of heterostructures exceed 11.8 mA/cm 2 , which are much higher than those of GaAs and other materials. More importantly, different interfaces result in sensitivity to the polarization direction of the incident light and affect the second harmonic generation (SHG) signal intensity of the Janus MoSTe/WSeTe vdW heterostructure. Our results offer a systematic understanding of interface engineering to regulate the electronic structure and linear/nonlinear optical phenomena of heterostructures, providing a reference for the development of advanced optical materials and devices.

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Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

Abstract: Contradictory large SHG coefficients and wide bandgaps are simultaneously discovered in planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes.

Cited by 8 publications

References 52 publications

First principles insight of silicene-ZnS-silicene trilayer heterostructure

First principles insight of silicene-ZnS-silicene trilayer heterostructure

Prediction of electronic properties of novel ZnS–ZnO-recycled expanded polystyrene nanocomposites by DFT

High Solar Energy Utilization and Second-Order Nonlinear Optical Response of the Janus MoSTe/WSeTe vdW Heterostructure

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