2022
DOI: 10.3389/fchem.2022.879402
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First-Principles Calculations of Two-Dimensional CdO/HfS2 Van der Waals Heterostructure: Direct Z-Scheme Photocatalytic Water Splitting

Abstract: Using two-dimensional (2D) heterostructure as photocatalyst for water splitting is a popular strategy for the generation of hydrogen. In this investigation, the first-principles calculations are explored to address the electronic performances of the 2D CdO/HfS2 heterostructure formed by van der Waals (vdW) forces. The CdO/HfS2 vdW heterostructure has a 1.19 eV indirect bandgap with type-II band alignment. Importantly, the CdO/HfS2 vdW heterostructure possesses an intrinsic Z-scheme photocatalytic characteristi… Show more

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Cited by 9 publications
(9 citation statements)
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“…Thus, the PbN/CdO vdWs heterostructure is a potential candidate for use as a sensor in nano-devices. In Figure 6C , the potential difference across the interface of the PbN/CdO vdWs heterostructure is obtained as 5.323 eV, which is larger than that of other reported heterostructures, such as MoTe 2 /PtS 2 (4.41–4.67 eV) ( Ren et al, 2022c ), MoTe 2 /PtS 2 (4.67 eV) ( Zhang et al, 2022b ), and CdO/HfS 2 (5.23 eV) ( Zhang et al, 2022a ). Furthermore, the charge density difference (Δ ρ ) of the PbN/CdO vdWs heterostructure was also investigated, demonstrated by Δ ρ = ρ PbN/CdO − ρ PbN − ρ CdO , where ρ PbN/CdO , ρ PbN and ρ CdO being the total charge of the PbN/CdO system, and the pure PbN and CdO monolayers, respectively.…”
Section: Resultsmentioning
confidence: 65%
See 1 more Smart Citation
“…Thus, the PbN/CdO vdWs heterostructure is a potential candidate for use as a sensor in nano-devices. In Figure 6C , the potential difference across the interface of the PbN/CdO vdWs heterostructure is obtained as 5.323 eV, which is larger than that of other reported heterostructures, such as MoTe 2 /PtS 2 (4.41–4.67 eV) ( Ren et al, 2022c ), MoTe 2 /PtS 2 (4.67 eV) ( Zhang et al, 2022b ), and CdO/HfS 2 (5.23 eV) ( Zhang et al, 2022a ). Furthermore, the charge density difference (Δ ρ ) of the PbN/CdO vdWs heterostructure was also investigated, demonstrated by Δ ρ = ρ PbN/CdO − ρ PbN − ρ CdO , where ρ PbN/CdO , ρ PbN and ρ CdO being the total charge of the PbN/CdO system, and the pure PbN and CdO monolayers, respectively.…”
Section: Resultsmentioning
confidence: 65%
“…In addition, the distance of the interface and bond length of these different stacking configurations of the optimized PbN/CdO heterostructure and pure PbN, CdO monolayers are calculated in Table 1 . The obtained interfacial high of the NC-2 PbN/CdO heterostructure is 2.414 Å, which is smaller than that of the CdO/HfS 2 vdW heterostrutcure (about 2.86 Å) ( Zhang et al, 2022a ). The following calculations are based on this structure.…”
Section: Resultsmentioning
confidence: 94%
“…In detail, the light absorption peaks of the MP vdW heterostructure are obtained as 3.79 × 10 5 cm −1 , 3.13 × 10 5 cm −1 , and 2.60 × 10 5 cm −1 locating the wavelength at 509 nm, 519, and 527 nm, respectively, by the strains of -0.04, -0.02, and 0, while the light absorption performance of the MP vdW heterostructure can be enhanced by tensile stress when the absorption wavelength exceeds 550 nm. Furthermore, these obtained absorption performances are also higher than those of other 2D heterostructures, such as CdO/HfS 2 (3.51 × 10 5 cm −1 ) (Zhang et al, 2022), arsenene/ PtSe 2 (2.23 × 10 5 cm −1 ) (Zheng et al, 2021), and MoSSe/GaN (2.74 × 10 5 cm −1 ) (Ren et al, 2020c).…”
Section: Resultsmentioning
confidence: 94%
“…37 The interfacial chemical bond can also play a significant role in transistors. 38,39 Therefore, designing interfacial chemical bonds on a heterojunction is expected to be a feasible strategy for constructing efficient electronic devices.…”
Section: Introductionmentioning
confidence: 99%