C2N/WS2 van der Waals type-II heterostructure as a promising water splitting photocatalyst

Kumar, Ritesh; Das, Deya; Singh, Abhishek K.

doi:10.1016/j.jcat.2018.01.005

Cited by 263 publications

(165 citation statements)

References 64 publications

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“…Generally, high carrier mobility could potentially improve the charge utilization for redox reactions before their recombination. 25,52 Two directions of x and y were investigated as shown in Fig. S6.…”

Section: Carrier Mobilitymentioning

confidence: 99%

“…Our results indicate that transition metal monochalcogenides and dichalcogenides could be used to fabricate type-II vdW heterojunctions with C 2 N. Recently, C 2 N/WS 2 vdW type-II heterojunctions were proposed as promising photocatalysts for water splitting. 25 Therefore, in this work, we focused on monochalcogenide/ C 2 N heterojunctions. Based on the calculated band structures, 26 besides GaTe which was proposed in our previous report, 15 some other monochalcogenides, including GaSe and InTe, were also investigated.…”

Section: Introductionmentioning

confidence: 99%

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Rational design of C₂N-based type-II heterojunctions for overall photocatalytic water splitting

et al. 2019

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Section: Carrier Mobilitymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Rational design of C₂N-based type-II heterojunctions for overall photocatalytic water splitting

et al. 2019

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“…The stability of the InSe/WS 2 heterostructure can be described by the binding energy, E b = (E InSe/WS 2 −E InSe −E WS 2 )/n, where n denotes the number of atoms. Moreover, E InSe/WS 2 , E InSe , and E WS 2 are the total energy of the relaxed InSe/WS 2 heterostructure, monolayer InSe, and monolayer WS 2 , respectively [27]. The calculated binding energy is −30 meV/atom for the heterostructure.…”

Section: Results and Discussion On The 2d Inse/ws 2 Heterostructurementioning

confidence: 97%

The 2D InSe/WS₂ Heterostructure with Enhanced Optoelectronic Performance in the Visible Region*

Yang¹,

Shi²,

Zhang³

et al. 2019

Chinese Phys. Lett.

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Two-dimensional (2D) InSe and WS 2 exhibit promising characteristics for optoelectronic and photoelectrochemical applications, e.g. photodetection and photocatalytic water splitting. However, both of them have poor absorption of visible light due to wide band gaps. 2D InSe has high electron mobility but low hole mobility, while 2D WS 2 is on the opposite. Here, we design a 2D heterostructure composed of their monolayers and study its optoelectronic properties by first-principles calculations. Our results show that the heterostructure has a direct band gap of 2.19 eV, which is much smaller than those of the monolayers mainly due to a type-II band alignment: the valence band maximum and the conduction band minimum of monolayer InSe are lower than those of monolayer WS 2 , respectively. The visible-light absorption is enhanced considerably, e.g. about fivefold (threefold) increase at the wavelength of 490 nm in comparison to monolayer InSe (WS 2 ). The type-II band alignment also facilitates the spatial separation of photogenerated electron-hole pairs, i.e., electrons (holes) reside preferably in the InSe (WS 2 ) layer. The two layers complement each other in carrier mobilities of the heterostructure: the photogenerated electrons and holes inherit the large mobilities from the InSe and WS 2 monolayers, respectively.

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“…We also conduct calculations of free energy to check the catalytic acitvity of CdCHT. The reaction free energy (Δ G ) in the oxygen evolution reaction (OER) is calculated by

Δ G = Δ E + Δ Z P E - T Δ S + Δ G_{normalU} + Δ G_{pH}

in which Δ E denotes the reaction energy by DFT calculation and Δ ZPE and Δ S are individually the differences of zero‐point energy and entropy. Δ G U = − eU , in which U denotes the electrode potential.…”

Section: Resultsmentioning

confidence: 99%

2D CdO‐Based Heterostructure as a Promising Visible Light Water‐Splitting Photocatalyst

Wang

Yan

Xia

et al. 2020

Physica Status Solidi (a)

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A 2D CdO/g-C 3 N 4 heterostructure (CdCHT) is designed as a potential photocatalyst. Using first-principle calculations, it is found that CdCHT is a type-II heterostructure, which promotes the separation of photoinduced carriers and thereby facilitates water reduction and oxidation at different layers. Visible lightabsorption ability is obviously improved compared with the constituent single layers. Especially, the band edge alignments of CdCHTs with biaxial strains satisfy water redox energy levels within the pH range between 4.3 and 12.3, which ensures the occurrence of the water redox reaction. Furthermore, the calculation of free energy proves the high hydrogen production activity of CdCHT. These factors render CdCHT to be suitable for water-splitting photocatalysis.

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C2N/WS2 van der Waals type-II heterostructure as a promising water splitting photocatalyst

Cited by 263 publications

References 64 publications

Rational design of C₂N-based type-II heterojunctions for overall photocatalytic water splitting

Rational design of C₂N-based type-II heterojunctions for overall photocatalytic water splitting

The 2D InSe/WS₂ Heterostructure with Enhanced Optoelectronic Performance in the Visible Region*

2D CdO‐Based Heterostructure as a Promising Visible Light Water‐Splitting Photocatalyst

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C2N/WS2 van der Waals type-II heterostructure as a promising water splitting photocatalyst

Cited by 263 publications

References 64 publications

Rational design of C2N-based type-II heterojunctions for overall photocatalytic water splitting

Rational design of C2N-based type-II heterojunctions for overall photocatalytic water splitting

The 2D InSe/WS2 Heterostructure with Enhanced Optoelectronic Performance in the Visible Region*

2D CdO‐Based Heterostructure as a Promising Visible Light Water‐Splitting Photocatalyst

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Rational design of C₂N-based type-II heterojunctions for overall photocatalytic water splitting

Rational design of C₂N-based type-II heterojunctions for overall photocatalytic water splitting

The 2D InSe/WS₂ Heterostructure with Enhanced Optoelectronic Performance in the Visible Region*