Strain-tunable electronic and optical properties of Zr2CO2 MXene and MoSe2 van der Waals heterojunction: A first principles calculation

Li, Xiaohong; Cui, Xing-Hao; Xing, Caihong; Cui, Hong‐Ling; Zhang, Rui-Zhou

doi:10.1016/j.apsusc.2021.149249

Cited by 41 publications

(23 citation statements)

References 52 publications

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“…Herein, according to the symmetry of MoSe 2 and C 3 N monolayers, ten different positions of 1 l MoSe 2 on top of C 3 N were considered (such as one of the Mo atoms directly above one of the C or N atoms in figures 2(a) and (b) [41]. The interlayer distance (d) between MoSe 2 and C 3 N monolayer in the heterojunctions is in the range from 3.34 to 3.37Å, which agrees well with other heterojunctions [42][43][44]. Each heterojunction with the different configurations shown in figure 2 has an indirect band gap with the conduction band minimum (CBM) at the M point and corresponding binding energies are listed in table 1.…”

Section: Resultssupporting

confidence: 75%

Tunable band-structures of MSe₂/C₃N (M = Mo and W) van der Waals Heterojunctions

Liu

Yang²,

Yang³

et al. 2023

Mater. Res. Express

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Van der Waals (vdW) heterojunctions constructed using two-dimensional (2D) materials have shown excellent properties for applications in various fields. In this study, the structural and electronic properties of 2D MoSe2/C3N and WSe2/C3N vdW heterojunctions were investigated using first-principles calculations. The results show that the MoSe2/C3N heterojunction is an indirect bandgap semiconductor with a small bandgap 0.05 eV and the WSe2/C3N heterojunction is a type II heterojunction with an indirect bandgap of 0.26 eV. Strains and external electric fields can effectively modulate the electronic structure of these heterojunctions. The WSe2/C3N heterojunction can become a type III heterojunction under compressive strain, which becomes a direct bandgap heterojunction with type I band alignment under a negative electric field. Our results may be useful for the design of electronic nanodevices.

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Section: Resultssupporting

confidence: 75%

Tunable band-structures of MSe₂/C₃N (M = Mo and W) van der Waals Heterojunctions

Liu

Yang²,

Yang³

et al. 2023

Mater. Res. Express

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“…We obtained that the lattice constant of MoSe 2 is a = b = 3.32 Å and that of Bi 2 Se 3 is a = b = 4.18 Å, which is very close to the previous calculation value. [ 55,58 ] Due to the lattice mismatch of their primitive cells up to 23%, to ensure the accuracy of the calculation results, we build the

\sqrt{7}

\sqrt{7}

× R 19.1° MoSe 2 supercell and 2 × 2 × 1 Bi 2 Se 3 supercell. The lattice mismatch is reduced to 4.89%, which is acceptable in calculations.…”

Section: Resultsmentioning

confidence: 99%

First‐Principles Study of the Electronic and Optical Properties of Bi₂Se₃/MoSe₂ Heterojunction

Liu

et al. 2021

Physica Status Solidi (b)

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MoSe2 and Bi2Se3 are two kinds of 2D materials that are gradually receiving more attention because of their unique electronic and optical properties. Herein, a Bi2Se3/MoSe2 van der Waals heterojunction (vdWH) is constructed and the electronic and optical properties of the heterojunction are calculated using first‐principles calculations. The effects of the external electric field and the interlayer distance on the electronic properties of the heterojunction are also studied. The calculated results show that the inherent Bi2Se3/MoSe2 vdWH has a type‐2 band alignment with a very small indirect bandgap (28 meV). It also has strong spin–orbit coupling effects, and the characteristics of Zeeman splitting and Rashba splitting are observed at the same time. Both applying an external electric field and changing the interlayer distance can effectively modulate the band structure of the heterojunction; these modulation methods can change the band alignment of the vdWH from type‐2 to type‐3 or even type‐1, and the bandgap type can be changed from indirect to direct. The infrared absorption of the heterojunction is much higher than that of Bi2Se3 and MoSe2. All the calculation results show that the Bi2Se3/MoSe2 vdWH has good application prospects in optoelectronic and spintronic devices.

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“…Researchers have used DFT computing to construct various vdWHs, such as BiVO 4 /WO 3 , 121 InSe/XS 2 (X = Mo, W), 122 In 2 Se 3 /MoS 2 /In 2 Se 3 , 123 BiOI/BiOX (X = F, Cl, Br), 124 GeC/GaN, 125 CdTe/MoS 2 , 126 MoTe 2 /Mo 1− x W x Se 2 , 127 MoSe 2 /HfS 2 , 128 GeC-MSSe (M = Mo, W). 129 Different methods, such as the Broyden–Fletcher–Goldfarb–Shanno (BFGS) method, 130 DFT-D2 corrections of Grimme, 131 and norm-conserving pseudopotential 132 are used to optimize and correct the model. The calculated lattice parameters, electronic band structure, absorption coefficient ( α ), dielectric function ε( ω ), refractive index ( n ), energy loss function, work function and other data are used to study their crystal structure, electronic structure, and optical properties.…”

Section: The Design Of Vdwhsmentioning

confidence: 99%

Recent progress on van der Waals heterojunctions applied in photocatalysis

et al. 2022

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Strain-tunable electronic and optical properties of Zr2CO2 MXene and MoSe2 van der Waals heterojunction: A first principles calculation

Cited by 41 publications

References 52 publications

Tunable band-structures of MSe₂/C₃N (M = Mo and W) van der Waals Heterojunctions

Tunable band-structures of MSe₂/C₃N (M = Mo and W) van der Waals Heterojunctions

First‐Principles Study of the Electronic and Optical Properties of Bi₂Se₃/MoSe₂ Heterojunction

Recent progress on van der Waals heterojunctions applied in photocatalysis

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Strain-tunable electronic and optical properties of Zr2CO2 MXene and MoSe2 van der Waals heterojunction: A first principles calculation

Cited by 41 publications

References 52 publications

Tunable band-structures of MSe2/C3N (M = Mo and W) van der Waals Heterojunctions

Tunable band-structures of MSe2/C3N (M = Mo and W) van der Waals Heterojunctions

First‐Principles Study of the Electronic and Optical Properties of Bi2Se3/MoSe2 Heterojunction

Recent progress on van der Waals heterojunctions applied in photocatalysis

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Tunable band-structures of MSe₂/C₃N (M = Mo and W) van der Waals Heterojunctions

Tunable band-structures of MSe₂/C₃N (M = Mo and W) van der Waals Heterojunctions

First‐Principles Study of the Electronic and Optical Properties of Bi₂Se₃/MoSe₂ Heterojunction