Layer-sliding-mediated reversible tuning of interfacial electronic and optical properties of intercalated ZrO2/MoS2 van der Waals heterostructure

Younis, M. W.; Akhter, Toheed; Yousaf, Masood; Munir, Junaid; Naeem, Hamza; Ali, Mubashar

doi:10.1557/s43578-023-01209-0

Cited by 16 publications

(6 citation statements)

References 65 publications

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“…The real [ε 1 (ω)] and imaginary [ε 2 (ω)] components of the DF are related to the polarization and optical absorption (loss or gain) of the material, respectively [62,63]. The ε 1 (ω) component of DF can be expressed using the Kramers-Kronig relationship as,…”

Section: Optical Propertiesmentioning

confidence: 99%

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

Younis,

Yousaf,

Akhter

et al. 2024

Modelling Simul. Mater. Sci. Eng.

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The study demonstrates layer-sliding-mediated controlled interfacial engineering to induce multifunctionality into a van der Waals heterostructure (vdWHS), consisting of two-dimensional (2D) silicene and hexagonal boron nitride (hBN). To manifest the aforementioned strategy, silicene is slided over hBN, and the resulting variations in the physical properties such as interfacial electronic and optical properties of vdWHS are analyzed. A nifty modeling of vdWHS, not only identifies the most stable stacking pattern but also minimizes the lattice mismatch between silicene and hBN to 2.97%. After obtaining the most optimal stacking configuration of vdWHS, the position of potassium (K) intercalant at the interface is screened out. Various physical parameters such as binding energy, vdW-gap and buckling distance (ΔZ) relating to the intercalated system are computed repeatedly along the sliding pathway. The stability of the various K-intercalated stacking patterns is verified by calculating and comparing the total energies with and without vdW contributions. Upon completion of the sliding, calculated vdW-gap with and without vdW contributions increases by 2.7 and 5.6%, respectively. The highest energy barrier encountered throughout the sliding pathway with (without) vdW contributions is 0.84 (0.72) eV. Planar average charge density difference, charge transfer, and interface dipole moment are calculated and analyzed to investigate the variation in interfacial electronic properties resulting from layer-sliding and intercalation. A notable increase (5.86%) in charge transfer from hBN to silicene is seen upon completion of the layer-sliding. Several optical properties associated with the intercalated vdWHS such as real [\varepsilon_1\left(\omega\right)] and imaginary [\varepsilon_2\left(\omega\right)] parts of the complex dielectric function (DF), electron energy loss function [L\left(\omega\right)], diagonal components of the dielectric tensor [\varepsilon\left(i\omega\right)] and optical joint density of states\ \left[J\left(\omega\right)\right] have been examined. Polarizability of un-slided vdWHS is changed significantly due to the layer-sliding, with a reduction of 24.85 and 6.76% for the midway and fully-slided configurations, respectively. Sliding process results in an increase in the optical absorption in the UV region by 23.14 and 44.18% for the midway and fully-slided configurations as compared with the un-slided vdWHS. Plots relating to J\left(\omega\right)\ indicate that the most probable optical transitions occur at 7.50, 7.66, and 7.43 eV for the initial, middle, and fully-slided configurations, respectively. The suggested layer-sliding technique has a potential to introduce multifunctionality in 2D materials by varying the properties in a controllable and reversible manner.

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Section: Optical Propertiesmentioning

confidence: 99%

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

Younis,

Yousaf,

Akhter

et al. 2024

Modelling Simul. Mater. Sci. Eng.

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“…e 1 w ð Þ and e 2 w ð Þ of DF are related to the material's polarization [82][83][84] and optical absorption (loss or gain), [85,86] respectively. The higher the value of e 1 w ð Þ, the more comfortably the material can be polarized and the more electricity it can accommodate.…”

Section: Optical Propertiesmentioning

confidence: 99%

“…A large value of e 2 w ð Þ indicates more energy absorption by the material. e 1 (w) and e 2 (w) can be written by using the Kramers-Kronig relationship [82,83] as in equations ( 17) and ( 18);…”

Section: Optical Propertiesmentioning

confidence: 99%

“…

{{{\rm \varepsilon{} }}_{1}\left({\rm \omega }\right)}

and

{{{\rm \varepsilon{} }}_{2}\left({\rm \omega }\right)}

of DF are related to the material‘s polarization [82–84] and optical absorption (loss or gain), [85,86] respectively. The higher the value of

{{{\rm \ }{\rm \varepsilon{} }}_{1}\left({\rm \omega }\right)}

, the more comfortably the material can be polarized and the more electricity it can accommodate.…”

Section: Optical Propertiesmentioning

confidence: 99%

“…A large value of

{{\rm \ }{{\rm \varepsilon{} }}_{2}\left({\rm \omega }\right)}

indicates more energy absorption by the material.

{{{\rm \varepsilon{} }}_{1}}

(

{{\rm \omega }}

) and

{{{\rm \varepsilon{} }}_{2}}

(

{{\rm \omega }}

) can be written by using the Kramers‐Kronig relationship [82,83] as in equations (17) and (18);

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\varepsilon{} }_{1}\left(\omega \right)=1+{{2}\over{\pi }}P\ \int _{0}^{\infty }{{{\omega }^{{ {\prime}}}{\varepsilon{} }_{2}\left({\omega }^{{ {\prime}}}\right)}\over{{\omega }^{{ {^\prime}}2}-{\omega }^{2}}}{d\omega }^{{ {\prime}}}{\rm \ }\hfill\cr}}

$\vcenter{\openup.5em\halign{$\di...

…”

Section: Optical Propertiesmentioning

confidence: 99%

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A Computational Investigation of Lithium‐Based Metal Hydrides for Advanced Solid‐State Hydrogen Storage

Ali,

Bibi,

Mubashir

et al. 2024

ChemistrySelect

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Hydrogen storage is a crucial step in commercializing hydrogen‐based energy production. Solid‐state hydrogen storage has gained much attention from researchers and needs extensive research. In the present study, we investigate the structural, mechanical, and optoelectronic properties of lithium‐based LiAH3 (A=Mn, Fe, Co) metal hydrides to elucidate their potential for solid‐state hydrogen storage. First, we evaluate the structure stability of LiAH3 hydrides using formation enthalpies calculations. Then, the mechanical stability is determined by elastic stiffness constants, which reveal that LiAH3 hydrides are stable mechanically as they meet the Born stability requirements. Electronic band structure calculations manifest that all LiAH3 hydrides possess a metallic character. Several optical properties have been discussed in detail. The gravimetric hydrogen storage capacities of LiMnH3, LiFeH3 and LiCoH3 hydrides are 4.65, 4.60 and 4.39 wt%, respectively, achieving the target of US‐DOE for rechargeable equipment. Additionally, we have determined the volumetric hydrogen storage capacities (Cv) for all LiAH3 hydrides. It is worth mentioning that the highest Cv values have been obtained to be 180.80, 188.18 and 177.25gH2l−1 for LiMnH3, LiFeH3 and LiCoH3 hydrides, respectively, which have achieved the US‐DOE target set for 2025. Our investigation predicts the applicability of lithium‐based hydrides as promising solid‐state hydrogen storage materials.

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Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures

Wei,

Yang,

Sun

et al. 2023

J Mol Model

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Layer-sliding-mediated reversible tuning of interfacial electronic and optical properties of intercalated ZrO2/MoS2 van der Waals heterostructure

Cited by 16 publications

References 65 publications

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

A Computational Investigation of Lithium‐Based Metal Hydrides for Advanced Solid‐State Hydrogen Storage

Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures

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