Type-II InSe/MoSe<sub>2</sub>(WSe<sub>2</sub>) van der Waals heterostructures: vertical strain and electric field effects

Li, Xueping; Jia, Guang-Rui; Du, Juan; Song, Xiaohui; Xia, Congxin; Wei, Zhongming; Li, Jingbo

doi:10.1039/c8tc03047b

Cited by 62 publications

(28 citation statements)

References 55 publications

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“…The vertical strain is proven to be an effective way for tuning the electronic properties of the vdW heterostructure through changing the interaction between adjacent layers. − Inspired by this idea, we have applied strain along z -axis to modulate the electronic properties of bilayer TBCTF. The vertical strain along z -axis can be defined as ε = d 0 – d , where d 0 and d are the equilibrium and strained distances between two successive layers, respectively.…”

Section: Resultsmentioning

confidence: 99%

Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework

et al. 2019

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Using the state-of-the-art theoretical method, we have investigated the electronic and optical properties of a thiophene-based covalent triazine framework (TBCTF). We have found that TBCTF is a direct band gap semiconductor. Our calculations reveal that constitutional isomerism is a tool for band gap tuning. The variation of band gap can be achieved by the bilayer TBCTF formation and further can be tuned by the z -axial strain. We have designed a new two-dimensional van der Waals heterostructure g-ZnO/TBCTF, which shows type-II band alignment, ensuring effective separation of photogenerated electron–hole pairs. This composite system also exhibits enhanced absorption in the visible range compared to that of individual g-ZnO and TBCTF monolayers. Therefore, this composite system may find potential application in photovoltaic devices. We have also investigated the hydrogen adsorption ability of TBCTF through Li atom doping. Our results indicate that the calculated hydrogen adsorption energies lie in the range, which is suitable for reversible hydrogen storage under ambient conditions. Therefore, the lithium-doped TBCTF may be a potential candidate for the hydrogen storage material.

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Section: Resultsmentioning

confidence: 99%

Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework

et al. 2019

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“…We now turn to investigate the effect of strain engineering on the electronic properties of the BP/MoGe 2 N 4 heterostructure by adjusting the interlayer distance. Strain engineering is known to be one of the most effective strategies to control the electronic properties of materials. − The strain is applied by increasing (tensile) and decreasing (compressive) interlayer distances, as depicted in the inset of Figure a. Figure a shows the variation of the interlayer distance on the band gap of the BP/MoGe 2 N 4 heterostructure.…”

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confidence: 99%

Two-Dimensional Boron Phosphide/MoGe₂N₄ van der Waals Heterostructure: A Promising Tunable Optoelectronic Material

Nguyen

Hoang

Phuc

et al. 2021

J. Phys. Chem. Lett.

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A van der Waals (VDW) heterostructure offers an effective strategy to create designer physical properties in vertically stacked two-dimensional (2D) materials, and offers a new paradigm in designing novel 2D heterostructure devices. In this work, we investigate the structural and electronic features of the BP/MoGe2N4 heterostructure. We show that the BP/MoGe2N4 heterostructure exists in a multiple structurally stable stacking configuration, thus revealing the experimental feasibility of fabricating such heterostructures. Electronically, the BP/MoGe2N4 heterostructure is a direct band gap semiconductor exhibiting type-II band alignment, which is highly beneficial for the spatial separation of electrons and holes. Upon forming the BP/MoGe2N4 heterostructure, the band gap of the constituent BP and MoGe2N4 monolayers are substantially reduced, thus allowing the easier creation of an electron–hole pair at a lower excitation energy. Interestingly, both the band gap and band alignment of the BP/MoGe2N4 heterostructure can be modulated by an external electric field and a vertical strain. The optical absorption of the BP/MoGe2N4 heterostructure is enhanced in both the visible-light and ultraviolet regions, thus suggesting a strong potential for solar cell application. Our findings reveal the promising potential of the BP/MoGe2N4 vdW heterostructure in high-performance optoelectronic device applications.

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“…Based on the Bader charge analysis, [ 25,41 ] 0.030(0.029) electrons are transferred from the BSe to MoS 2 (WS 2 ) monolayers. This phenomenon of the XS 2 /BSe heterostructures is different from that of the InSe/MoSe 2 (WSe 2 ) heterostructures [ 42 ] and the same with that of the GeSe/SnS heterobilayer. [ 43 ] The above analyses indicate that the band gap of the XS 2 /BSe heterostructures with type‐II band alignment can be effectively modulated by adjusting the interlayer distance, which is attractive for optoelectronic sensors.…”

Section: Resultsmentioning

confidence: 99%

“…[ 43 ] The above analyses indicate that the band gap of the XS 2 /BSe heterostructures with type‐II band alignment can be effectively modulated by adjusting the interlayer distance, which is attractive for optoelectronic sensors. [ 42 ]…”

Section: Resultsmentioning

confidence: 99%

Tunable Electronic Properties and Potential Applications of BSe/XS₂ (X=Mo, W) van der Waals Heterostructures

Zhang

Gao

Chen

et al. 2020

Advcd Theory and Sims

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Constructing van der Waals (vdW) heterostructures by using different 2D materials is an effective strategy to overcome the shortcoming of single 2D materials. Recently, a novel 2D material boron selenide (BSe) has been predicted, holding a hexagonal structure similar to 2D transition metal dichalcogenides (TMDs). In this paper, the MoS 2 /BSe, and WS 2 /BSe heterostructures are therefore constructed, finding that they are type-II band alignment semiconductors with bandgaps of 1.46 and 1.73 eV, respectively. Moreover, an indirect-to-direct bandgap transition, and a band alignment transition can be achieved by applying the perpendicular external electric fields to the vdW heterostructures. In addition, the two built heterostructures have a good optical absorption (10 4), a broad optical absorption, and one competitive power conversion efficiencies (PCEs). The results also show that the PCE of the MoS 2 /BSe heterostructures can be improved by increasing the number of BSe layers (11.63% for MoS 2-2BSe and 13.55% for MoS 2-3BSe). This study provides a practical way for BSe/TMDs vdW heterostructures in optoelectronic applications.

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Type-II InSe/MoSe₂(WSe₂) van der Waals heterostructures: vertical strain and electric field effects

Abstract: InSe/MoSe2(WSe2) vdWHs with type-II alignment, effectively tuned by E-field and vertical strain, are systematically discussed for future applications in optoelectronic devices.

Cited by 62 publications

References 55 publications

Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework

Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework

Two-Dimensional Boron Phosphide/MoGe₂N₄ van der Waals Heterostructure: A Promising Tunable Optoelectronic Material

Tunable Electronic Properties and Potential Applications of BSe/XS₂ (X=Mo, W) van der Waals Heterostructures

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Type-II InSe/MoSe2(WSe2) van der Waals heterostructures: vertical strain and electric field effects

Abstract: InSe/MoSe2(WSe2) vdWHs with type-II alignment, effectively tuned by E-field and vertical strain, are systematically discussed for future applications in optoelectronic devices.

Cited by 62 publications

References 55 publications

Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework

Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework

Two-Dimensional Boron Phosphide/MoGe2N4 van der Waals Heterostructure: A Promising Tunable Optoelectronic Material

Tunable Electronic Properties and Potential Applications of BSe/XS2 (X=Mo, W) van der Waals Heterostructures

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Type-II InSe/MoSe₂(WSe₂) van der Waals heterostructures: vertical strain and electric field effects

Two-Dimensional Boron Phosphide/MoGe₂N₄ van der Waals Heterostructure: A Promising Tunable Optoelectronic Material

Tunable Electronic Properties and Potential Applications of BSe/XS₂ (X=Mo, W) van der Waals Heterostructures