Using van der Waals heterostructures based on two-dimensional blue phosphorus and XC (X = Ge, Si) for water-splitting photocatalysis: a first-principles study

Ren, Kai; Ren, Chongdan; Luo, Yi; Xu, Yujing; Yu, Jin; Sun, Minglei

doi:10.1039/c8cp07680d

Cited by 76 publications

(45 citation statements)

References 108 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The redox potential of water splitting is dependent on the pH value. 36 At pH ¼ 00, the standard oxidation (O 2 /H 2 O) potential and reduction (H + /H 2 ) potential for water splitting are E oxi ¼ À5.67 eV and E red ¼ À4.44 eV. In Fig.…”

Section: Resultsmentioning

confidence: 94%

Electronic and optical properties of Janus ZrSSe by density functional theory

Tong

Tran

et al. 2019

RSC Adv.

View full text Add to dashboard Cite

In the present work, we investigate systematically the electronic and optical properties of Janus ZrSSe using first-principles calculations. Our calculations demonstrate that the Janus ZrSSe monolayer is an indirect semiconductor at equilibrium. The band gap of the Janus ZrSSe is 1.341 eV using the Heyd-Scuseria-Ernzerhof hybrid functional, larger than the band gap of ZrSe 2 monolayer and smaller than that of ZrS 2 monolayer. Based on the analysis of the band edge alignment, we confirm that the Janus ZrSSe monolayer possesses photocatalytic activities that can be used in water splitting applications.While strain engineering plays an important role in modulating the electronic properties and optical characteristics of the Janus ZrSSe monolayer, the influence of the external electric field on these properties is negligible. The biaxial strain, 3 b , has significantly changed the band of the Janus ZrSSe monolayer, and particularly, the semiconductor-metal phase transition which occurred at 3 b ¼ 7%. The Janus ZrSSe monolayer can absorb light in both visible and ultraviolet regions. Also, the biaxial strain has shifted the first optical gap of the Janus ZrSSe monolayer. Our findings provide additional information for the prospect of applying the Janus ZrSSe monolayer in nanoelectronic devices, especially in water splitting technology.

show abstract

Section: Resultsmentioning

confidence: 94%

Electronic and optical properties of Janus ZrSSe by density functional theory

Tong

Tran

et al. 2019

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…In general, the oxidation and reduction reaction for photocatalytic water splitting can be written as: E OX O2=H2O ¼ À5:67 eV þ pH Â 0:059 eV and E red H þ =H2 ¼ 4:44 eV þ pH Â 0:059 eV. 51 The photocatalysis of water splitting consists of transportation and separation of photogenerated charge carrier electrons from the material to H + /H 2 and holes to oxygen molecules. It has been reported that materials with a band gap value greater than 1.23 eV are suitable for photocatalytic water splitting.…”

Section: Resultsmentioning

confidence: 99%

Intriguing electronic structure and photocatalytic performance of blueP–SMSe and blueP–SeMS (M = Mo, W) van der Waals heterostructures

Ahmad

Van

et al. 2020

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…The generalized gradient approximation (GGA) [42] of Perdew-Burke-Ernzerhof functional (PBE) was used to explain the electron exchange and correlation potential [43][44][45]. For the accurate electronic and optical properties, the Heyd-Scuseria-Ernzerhof (HSE06) method was utilized [46]. The Grimme correction method (DFT-D3) was explored to describe the weak dispersion for the vdW correction [47].…”

Section: Computing Methodsmentioning

confidence: 99%

First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency

et al. 2021

Self Cite

View full text Add to dashboard Cite

In this paper, the optical and electronic properties of WSSe/BSe heterostructure are investigated by first-principles calculations. The most stable stacking pattern of the WSSe/BSe compounds is formed by van der Waals interaction with a thermal stability proved by ab initio molecular dynamics simulation. The WSSe/BSe heterostructure exhibits a type-I band alignment with direct bandgap of 2.151 eV, which can improve the effective recombination of photoexcited holes and electrons. Furthermore, the band alignment of the WSSe/BSe heterostructure can straddle the water redox potential at pH 0–8, and it has a wide absorption range for visible light. In particular, the solar-to-hydrogen efficiency of the WSSe/BSe heterostructure is obtained at as high as 44.9% at pH 4 and 5. All these investigations show that the WSSe/BSe heterostructure has potential application in photocatalysts to decompose water.

show abstract

Using van der Waals heterostructures based on two-dimensional blue phosphorus and XC (X = Ge, Si) for water-splitting photocatalysis: a first-principles study

Abstract: BlueP/SiC and BlueP/GeC vdW heterostructures are high-efficiency photocatalysts for water-splitting at pH 0 and 7, respectively.

Cited by 76 publications

References 108 publications

Electronic and optical properties of Janus ZrSSe by density functional theory

Electronic and optical properties of Janus ZrSSe by density functional theory

Intriguing electronic structure and photocatalytic performance of blueP–SMSe and blueP–SeMS (M = Mo, W) van der Waals heterostructures

First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency

Contact Info

Product

Resources

About