The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting

2014 ◽  
Vol 16 (47) ◽  
pp. 25854-25861 ◽  
Author(s):  
Xue Zhang ◽  
Baihai Li ◽  
Jianlin Wang ◽  
Yu Yuan ◽  
Qiujie Zhang ◽  
...  
Keyword(s):  
Band Gap ◽  
Water Splitting ◽  
Electronic Structures ◽  
Single Layer ◽  
Band Edge ◽  
Photocatalytic Water Splitting ◽  
Bismuth Oxyhalides ◽  
Stable Structures

Single-layer BiOX (X = Cl, Br, I) materials are energetically and dynamically stable structures. Single-layer BiOI is a promising photocatalyst for water splitting because of its suitable band gap and appropriate band edge positions.

The germanium telluride monolayer: a two dimensional semiconductor with high carrier mobility for photocatalytic water splitting

2018 ◽  
Vol 6 (9) ◽  
pp. 4119-4125 ◽  
Author(s):  
Man Qiao ◽  
Yanli Chen ◽  
Yu Wang ◽  
Yafei Li
Keyword(s):  
Band Gap ◽  
Water Splitting ◽  
Carrier Mobility ◽  
Band Edge ◽  
Two Dimensional ◽  
Photocatalytic Water Splitting ◽  
Germanium Telluride ◽  
High Carrier Mobility ◽  
High Carrier

The GeTe monolayer is semiconducting with a considerable band gap and shows appropriate band edge positions for photocatalytic water splitting.

Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting

2014 ◽  
Vol 140 (5) ◽  
pp. 054707 ◽  
Author(s):  
Jian Liu ◽  
Xi-Bo Li ◽  
Da Wang ◽  
Woon-Ming Lau ◽  
Ping Peng ◽  
...  
Keyword(s):  
Water Splitting ◽  
Electronic Structures ◽  
Single Layer ◽  
Photocatalytic Water Splitting

Efficient Strategy to Enhance the Photocatalytic Activity of Ir-doped SrTiO3 : A Hybrid DFT Approach

2022 ◽  
Author(s):  
Brindaban Modak
Keyword(s):  
Photocatalytic Activity ◽  
Band Gap ◽  
Water Splitting ◽  
Band Gap Engineering ◽  
Photocatalytic Water Splitting ◽  
Efficient Strategy

Photocatalytic water splitting using sunlight is one of the most promising approaches to produce hydrogen, for which an increasing focus has been directed towards band gap engineering of the existing...

scholarly journals On topological materials as photocatalysts for water splitting by visible light

2021 ◽  
Author(s):  
Ahmad Ranjbar ◽  
Hossein Mirhosseini ◽  
Thomas D Küehne
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Edge ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Topological Materials

Abstract We performed virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated by means of hybrid density functional theory including exact Hartree-Fock exchange. Our final list contains materials which have band gaps between 1.0 eV and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes.

scholarly journals First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

2016 ◽  
Vol 1 ◽  
Author(s):  
Faozan Ahmad
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Water Splitting ◽  
Co2 Reduction ◽  
Band Edge ◽  
Semiconductor Surface ◽  
First Principle Calculation ◽  
Stable Surface ◽  
Input Parameters

<p class="TTPKeywords">We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correlations, so that we have applied DFT + U calculation with spin polarized approach, beside it, we also have used GW approximation to get band gap correction. Based on the input parameters obtained, then we calculate surface energy, work function and band edge of the surfaces based on a framework developed by Bendavid et al (J. Phys. Chem. B, 117, 15750-15760) and then they are aligned with redox potential needed for water splitting and CO<sub>2</sub> reduction. Based on the calculations result can be concluded that not all of low-index CuO have appropriate band edge to push reaction of water splitting and CO2 reduction, only the surface CuO(111) and CuO(011) which meets the required band edge. Fortunately, based on the formation energy, CuO(111) and CuO(011) is the most stable surface. The last we calculate electronic structure and optical properties (dielectric function) of low-index surface of CuO, in order to determine the surface state of the most stable surface of CuO.</p>

Band engineering of AgSb1−xBixO3 for photocatalytic water oxidation under visible light

2015 ◽  
Vol 3 (16) ◽  
pp. 8466-8474 ◽  
Author(s):  
Zuju Ma ◽  
Kechen Wu ◽  
Baozhen Sun ◽  
Chao He
Keyword(s):  
Solid Solution ◽  
Visible Light ◽  
Band Gap ◽  
Water Splitting ◽  
Water Oxidation ◽  
Photocatalytic Water Splitting ◽  
Band Engineering

The incorporation of Bi into AgSbO3 to form a AgSb1−xBixO3 solid-solution for tuning the band gap for photocatalytic water splitting under sunlight.

GaS0.5Te0.5 monolayer as an efficient water splitting photocatalyst

2017 ◽  
Vol 19 (23) ◽  
pp. 15394-15402 ◽  
Author(s):  
Yujie Bai ◽  
Qinfang Zhang ◽  
Gaixia Luo ◽  
Yali Bu ◽  
Lei Zhu ◽  
...  
Keyword(s):  
Visible Light ◽  
Band Gap ◽  
Water Splitting ◽  
Band Edge ◽  
Redox Potentials ◽  
Promising Candidate ◽  
Light Water ◽  
Direct Band Gap ◽  
Direct Band

GaS0.5Te0.5 monolayer is a promising candidate as a visible-light water splitting photocatalyst, which is a direct band gap (2.09 eV) semiconductor, and has an appropriate band edge alignment with respect to the water redox potentials in both acidic and neutral environments.

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