Electrically tunable band gap in strained h-BN/silicene van der Waals heterostructures

Vargas, Douglas Duarte de; Köhler, Mateus H.; Baierle, R. J.

doi:10.1039/d1cp02012a

Cited by 4 publications

(1 citation statement)

References 43 publications

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“…In vdW structures formed by stacking of layers, 57 the possibility for Li-ion diffusion through hollow sites increases. Even considering the DB silicene as a single layer, there are two non-equivalent hollow sites.…”

Section: Structural and Electronic Properties Of Dbmentioning

confidence: 99%

2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries

Vargas

Cardoso

Piquini

et al. 2022

ACS Appl. Mater. Interfaces

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First-principles calculations within DFT have been performed to investigate the use of a recently synthesized form of silicene, the dumbbell (DB) silicene as an anode material for Li-ion batteries (LiBs). The energetically most stable geometries for Li adsorption on DB silicene were investigated, and the energy barriers for Li-ion diffusion among the possible stable adsorption sites were calculated. We found that DB silicene can be lithiated up to a ratio of 1.05 Li per Si atom, resulting in a high storage capacity of 1002 mA h g–1 and an average open-circuit potential of 0.38 V, which makes DB silicene suitable for applications as an anode in LiBs. The energy barrier for Li-ion diffusion was calculated to be as low as 0.19 eV, suggesting that the Li ions can easily diffuse on the entire DB silicene surface, decreasing the time for the charge/discharge process of the LiBs. Our detailed investigations show that the most stable form of two-dimensional silicon has characteristic features suitable for application in high-performance LiBs.

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Section: Structural and Electronic Properties Of Dbmentioning

confidence: 99%

2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries

Vargas

Cardoso

Piquini

et al. 2022

ACS Appl. Mater. Interfaces

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Lizardite–h-BN heterostructures—Application of clay minerals in technology

Frota,

Chaudhuri,

Ghosh

et al. 2023

Journal of Applied Physics

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Graphene has been a subject of great interest not only due to its fascinating properties but also for being the pioneer among 2D van der Waals (vdW) materials. Hexagonal boron nitride, an isomorph of graphene and a wide gap insulator, is commonly referred to as white graphene. The combination of the insulating hexagonal boron nitride (h-BN) with other crystals to form heterostructures provide a path for engineering and manipulating new physics and device properties. In this work, we investigate the vdW heterostructures formed by assembling h-BN and lizardite, a clay-mineral that is abundant in nature and represents the most stable polymorph of the serpentine family. The optoelectronic properties of three distinct heterostructures are presented to discern the characteristics of the systems. We observe that unlike lizardite and h-BN which are insulators, all the three heterostructures exhibit a semiconducting nature. The direct gap of the heterostructure in which two h-BN sheets are simultaneously placed above and below the octahedral and tetrahedral layers also makes it relevant for optoelectronic devices. Additionally, unlike lizardite, the heterostructures demonstrate a polarization-dependent optical properties. The study of the assembled structures combining the clay-mineral with h-BN not only widens the spectrum of vdW heterostructures but also explores their potential within the context of the serpentine family.

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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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Electrically tunable band gap in strained h-BN/silicene van der Waals heterostructures

Abstract: The charge redistribution and orbital hybridization due to external electric fields and compressive strain are very promising for silicene-based nanoelectronics.

Cited by 4 publications

References 43 publications

2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries

2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries

Lizardite–h-BN heterostructures—Application of clay minerals in technology

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

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