Stress engineering on the electronic and spintronic properties for a GaSe/HfSe<sub>2</sub> van der Waals heterostructure

Ke, Congming; Tang, Weiqing; Zhou, Jiangpeng; Wu, Zhiming; Li, Xu; Zhang, Chunmiao; Yang, Weihuang; Kang, Junyong

doi:10.7567/1882-0786/ab0247

Cited by 17 publications

(8 citation statements)

References 32 publications

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“…The I 2 heterostructure changes to a type-II band alignment under the tensile strain (Fig. 6f), which indicates a promising prospect for developing high-performance optoelectric conversion and energy storage devices [35].…”

Section: Resultsmentioning

confidence: 99%

Strain Engineering on the Electronic and Optical Properties of WSSe Bilayer

Guo

et al. 2020

Nanoscale Res Lett

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Controllable optical properties are important for optoelectronic applications. Based on the unique properties and potential applications of two-dimensional Janus WSSe, we systematically investigate the strain-modulated electronic and optical properties of WSSe bilayer through the first-principle calculations. The preferred stacking configurations and chalcogen orders are determined by the binding energies. The bandgap of all the stable structures are found sensitive to the external stress and could be tailored from semiconductor to metallicity under appropriate compressive strains. Atomic orbital projected energy bands reveal a positive correlation between the degeneracy and the structural symmetry, which explains the bandgap evolutions. Dipole transition preference is tuned by the biaxial strain. A controllable transformation between anisotropic and isotropic optical properties is achieved under an around − 6%~− 4% critical strain. The strain controllable electronic and optical properties of the WSSe bilayer may open up an important path for exploring next-generation optoelectronic applications.

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Section: Resultsmentioning

confidence: 99%

Strain Engineering on the Electronic and Optical Properties of WSSe Bilayer

Guo

et al. 2020

Nanoscale Res Lett

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“…Huang et al realized the semiconductor-to-metal transition in the black-p/blue-p vdW heterostructure by applying an external electric field (E ⊥ ) . Ke et al investigated the electronic and spintronic properties of the GaSe/HfSe 2 heterostructure under different strains and found a transition from type-I to type-II band alignment under a tensile stress . However, large external electric field and stress engineering may have adverse effects on the stability and performance of the structures, and the accuracy of the interlayer distance is difficult to control; therefore, doping may be a better choice.…”

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confidence: 99%

Transition of the Type of Band Alignments for All-Inorganic Perovskite van der Waals Heterostructures CsSnBr₃/WS_2(1–x)Se_2x

Ding

et al. 2021

J. Phys. Chem. Lett.

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In general, two-dimensional semiconductor-based van der Waals heterostructures (vdWHs) can be modulated to achieve the transition of band alignments (type-I, type-II, and type-III), which can be applied in different applications. However, it is rare in three-dimensional perovskite-based vdWHs, and it is challenging to achieve the tunable band alignments for a single perovskite-based heterostructure. Here, we systematically investigate the electronic and optical properties of all-inorganic perovskite vdWHs CsSnBr 3 /WS 2(1−x) Se 2x based on density functional theory (DFT) calculation. The calculated results show that the transitions of band alignment from type-II to type-I and type-III to type-II are achieved by modulating the doping ratio of the Se atom in the WS 2(1−x) Se 2x monolayer for SnBr 2 / WS 2(1−x) Se 2x and CsBr/WS 2(1−x) Se 2x heterostructures, respectively, in which the CsBr and SnBr 2 represent two different terminated surfaces of CsSnBr 3 . The change of band alignments can be attributed to the conduction band minimum (CBM) transforming from the W 5d to Sn 5p orbital in SnBr 2 /WS 2(1−x) Se 2x vdWHs, and the valence band maximum (VBM) and CBM change from an overlapped state to a separated one in CsBr/WS 2(1−x) Se 2x vdWHs. This work can provide a theoretical basis for the dynamic modulation of band alignments in perovskite-based vdWHs.

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“…The lattice constant and interlayer distance are respectively 3.72 and 3.04 Å, which are in good agreement with those reported previously. 45,46 Moreover, the Hf−Se, Ga−Se, and Ga−Ga bond lengths are calculated to be 2.66, 2.46, and 2.43 Å, respectively. Note that in the GaSe monolayer, each Se atom has a tetrahedral orbital configuration due to the sp 3 hybridization, whereas three of the four hybridized orbitals form the Ga−Se bonds, and the remaining one is fully occupied by lone-pair electrons.…”

Section: Resultsmentioning

confidence: 99%

“…Figure 1a,b shows the crystal structure of the HfSe 2 /GaSe vdWH, which is formed by stacking the HfSe 2 and GaSe monolayers along the z-axis and proved to be the most stable among different kinds of configurations. 45 The system exhibits a hexagonal symmetry where the primate cell contains one Hf, two Ga, and four Se atoms. The lattice constant and interlayer distance are respectively 3.72 and 3.04 Å, which are in good agreement with those reported previously.…”

Section: Resultsmentioning

confidence: 99%

HfSe₂/GaSe Heterostructure as a Promising Near-Room-Temperature Thermoelectric Material

Jiao

Yuan

et al. 2022

J. Phys. Chem. C

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Heterostructure-based low-dimensional materials have recently attracted tremendous attention because of their tunable physical and chemical properties. Here, the thermoelectric (TE) properties of the HfSe2/GaSe heterostructure are investigated by using first-principles calculations and Boltzmann transport theory. It is found that the system is both dynamically and thermally stable, as characterized by positive phonon frequencies and small structure fluctuations at finite temperatures. In addition, the heterostructure exhibits a small indirect band gap, around which we observe a flat and degenerated conduction band so that a higher n-type power factor can be expected. On the other hand, the coexistence of mixed bonds and lone-pair electrons suggests enhanced anharmonicity and small lattice thermal conductivity of the system. Consequently, a larger ZT value of 1.8 at 300 K and a peak ZT of 2.2 at 400 K can be achieved for the n-type HfSe2/GaSe heterostructure, which are much higher than those of the constituent layers and highlight a promising near-room-temperature TE application.

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Stress engineering on the electronic and spintronic properties for a GaSe/HfSe₂ van der Waals heterostructure

Cited by 17 publications

References 32 publications

Strain Engineering on the Electronic and Optical Properties of WSSe Bilayer

Strain Engineering on the Electronic and Optical Properties of WSSe Bilayer

Transition of the Type of Band Alignments for All-Inorganic Perovskite van der Waals Heterostructures CsSnBr₃/WS_2(1–x)Se_2x

HfSe₂/GaSe Heterostructure as a Promising Near-Room-Temperature Thermoelectric Material

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Stress engineering on the electronic and spintronic properties for a GaSe/HfSe2 van der Waals heterostructure

Cited by 17 publications

References 32 publications

Strain Engineering on the Electronic and Optical Properties of WSSe Bilayer

Strain Engineering on the Electronic and Optical Properties of WSSe Bilayer

Transition of the Type of Band Alignments for All-Inorganic Perovskite van der Waals Heterostructures CsSnBr3/WS2(1–x)Se2x

HfSe2/GaSe Heterostructure as a Promising Near-Room-Temperature Thermoelectric Material

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Stress engineering on the electronic and spintronic properties for a GaSe/HfSe₂ van der Waals heterostructure

Transition of the Type of Band Alignments for All-Inorganic Perovskite van der Waals Heterostructures CsSnBr₃/WS_2(1–x)Se_2x

HfSe₂/GaSe Heterostructure as a Promising Near-Room-Temperature Thermoelectric Material