DFT computation of two-dimensional CdO/GaS van der Waals heterostructure: Tunable absorption spectra for water splitting application

Zhao, Hongyuan; Li, Enling; Liu, Chang; Shen, Yang; Shen, Pengfei; Cui, Zhen; Ma, Deming

doi:10.1016/j.vacuum.2021.110434

Cited by 27 publications

(15 citation statements)

References 55 publications

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“…Besides, the bond lengths of Cd-O and As-As in single-layer CdO and single-layer As were calculated to be 2.127 and 2.506 Å, respectively. Furthermore, all the above calculated results of CdO and As are almost consistent with previous investigations (Ren et al, 2020c;Zhao et al, 2021).…”

Section: Resultssupporting

confidence: 92%

“…Recently, it has been reported that a hexagonal monolayer semiconductor CdO was prepared by chemical spray pyrolysis and has got a lot of attention due to its outstanding mechanical and stability properties (Subramanyam et al, 1998;Zhuang and Hennig, 2013;Ali et al, 2021). In addition, heterostructures based on CdO monolayer [such as ZnO/CdO (Sang et al, 2012), CdO/GaS (Zhao et al, 2021), etc.] also demonstrate unusual structural and electronic properties (Sang et al, 2012;Zhao et al, 2021).…”

Section: Introductionmentioning

confidence: 99%

“…In addition, heterostructures based on CdO monolayer [such as ZnO/CdO (Sang et al, 2012), CdO/GaS (Zhao et al, 2021), etc.] also demonstrate unusual structural and electronic properties (Sang et al, 2012;Zhao et al, 2021). At the same time, Arsenene (As) is also a 2D material with many special properties, in particular, the band gap can be adjusted by applying external strain on the surface (Kamal and Ezawa, 2015).…”

Section: Introductionmentioning

confidence: 99%

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Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

Ren

Zheng

et al. 2021

Front. Chem.

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For the few years, two-dimensional (2D) materials have aroused general focus. In order to expand the properties and application range of 2D materials, two different layered materials are usually combined into heterostructure through van der Waals (vdW) interaction. In this research, based on first-principles simulation, we propose CdO/Arsenene (CdO/As) vdW heterostructure as a semiconductor possessing a direct bandgap by 2.179 eV. Besides, the CdO/As vdW heterostructure presents type-II band alignment, which can be used as a remarkable photocatalyst. Importantly, the CdO/As heterostructure demonstrates a direct Z-type principle photocatalyst by exploring the band bending mechanism in the heterostructure. Furthermore, we calculated the light absorption characteristics of CdO/As vdW heterostructure by optical absorption spectrum and conversion efficiency of a novel solar-to-hydrogen efficiency (ηSTH) about 11.67%, which is much higher than that of other 2D photocatalysts. Our work can provide a theoretical guidance for the designing of Z-scheme photocatalyst.

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Section: Resultssupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

Ren

Zheng

et al. 2021

Front. Chem.

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“…Interestingly, these novel performances of the 2D materials can also be adjusted by suitable methods, such as external strain (Wang et al, 2019a;Shu, 2021;Zhao et al, 2021), electric field (Sun et al, 2017;Cui et al, 2021a), adsorption (Cui et al, 2021b), doping (Cui et al, 2021a), and defect (Sun et al, 2019). Recently, the synthesis of heterostructures demonstrates further properties and applications (Novoselov et al, 2016;Ang and Ang, 2019;Chen et al, 2020;Hidding and Guimarães, 2020).…”

Section: Introductionmentioning

confidence: 99%

The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure

et al. 2022

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Two-dimensional materials have opened up extensive applications for traditional materials. In particular, heterostructures can further create fantastic performances. In this investigation, the lateral heterostructure was constructed using Janus MoSSe and WSSe monolayers with armchair and zigzag interfaces. Performing first-principles calculations and molecular dynamics simulation method, the thermal stability and the semiconductor characteristics with the type-II band structure to separate the photogenerated charges of such Janus MoSSe/WSSe heterostructure are presented, which suggests the potential application of acting as a photocatalyst for water splitting. Importantly, the asymmetric interface of the Janus MoSSe/WSSe heterostructure can result in natural bending, which limits the heat flow transport. Smaller heat flow and the interfacial thermal resistance of the lateral MoSSe/WSSe heterostructure with a zigzag edge interface are mainly due to suppressed acoustic branches. These structural symmetry and interface-dependent properties show the future applications in photovoltaic and thermoelectric devices.

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“…Some examples of heterostructures based on different 2D materials are graphene/TMDs, CdO/GaS, and so on. 16 , 17 Three types of band alignments can be observed in van der Waals heterostructures such as straddling type-I, staggered type-II, and broken-gap type-III. Due to these band alignments, these heterostructures have different applications such as light-emitting diodes, quantum well lasers, photovoltaics, photocatalysts, and field-effect transistors (FETs).…”

Section: Introductionmentioning

confidence: 99%

Tuning the Electronic and Optical Properties of the ZrS₂/PtS₂ van der Waals Heterostructure by an External Electric Field and Vertical Strain

et al. 2022

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Two-dimensional (2D) material-based heterostructures gain increasing interest due to their extraordinary properties and excellent potential for the optoelectronic devices. This study deals with modulation of electronic and optical properties of the ZrS 2 /PtS 2 van der Waals heterostructure under vertical strain and an external electric field based on first principles calculation. Different stacking of ZrS 2 and PtS 2 layers are considered for the heterostructure formation and the most stable structure with lowest binding energy is selected for further calculations. The stable ZrS 2 /PtS 2 heterostructure shows an indirect band gap of 0.74 eV, which is smaller than that of both ZrS 2 and PtS 2 monolayers. With the applied external electric field, the band gap value of the ZrS 2 /PtS 2 heterostructure increases with the negative electric field and decreases with the positive electric field. It is observed that the indirect-to-direct band gap transition occurs when the highest negative value of the electric field is applied. In the case of vertical strain applied to the heterostructure, with an increase in compressive strain, the band gap decreases and vice versa for tensile strain. Optical absorption spectra show significant absorption in the visible light region to the ultraviolet light region. This study shows that the electronic and optical properties of ZrS 2 /PtS 2 heterostructures can be modulated by using vertical strains and an external electric field.

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DFT computation of two-dimensional CdO/GaS van der Waals heterostructure: Tunable absorption spectra for water splitting application

Cited by 27 publications

References 55 publications

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure

Tuning the Electronic and Optical Properties of the ZrS₂/PtS₂ van der Waals Heterostructure by an External Electric Field and Vertical Strain

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DFT computation of two-dimensional CdO/GaS van der Waals heterostructure: Tunable absorption spectra for water splitting application

Cited by 27 publications

References 55 publications

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure

Tuning the Electronic and Optical Properties of the ZrS2/PtS2 van der Waals Heterostructure by an External Electric Field and Vertical Strain

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Product

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Tuning the Electronic and Optical Properties of the ZrS₂/PtS₂ van der Waals Heterostructure by an External Electric Field and Vertical Strain