scholarly journals Band-gap engineering in AB(OxS1−x)3 perovskite oxysulfides: a route to strongly polar materials for photocatalytic water splitting

2019 ◽  
Vol 7 (26) ◽  
pp. 15741-15748 ◽  
Author(s):  
Nathalie Vonrüti ◽  
Ulrich Aschauer
Keyword(s):  
Dft Calculations ◽  
Band Gap ◽  
Water Splitting ◽  
Band Gaps ◽  
Band Gap Engineering ◽  
Photocatalytic Water Splitting ◽  
Polar Materials ◽  
Small Band

DFT calculations predict BaZrxTi1−xO2S to combine ferroelectricity and small band gaps making them promising materials for 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...

Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering

2020 ◽  
Vol 22 (6) ◽  
pp. 3520-3526 ◽  
Author(s):  
Erik F. Procopio ◽  
Renan N. Pedrosa ◽  
Fábio A. L. de Souza ◽  
Wendel S. Paz ◽  
Wanderlã L. Scopel
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
Density Functional ◽  
Single Layer ◽  
Two Dimensional ◽  
Functional Theory ◽  
Band Gap Engineering

In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-In2Se3 by means of density functional theory (DFT) calculations.

Wide-band-gaps two dimentional C3XN (X = N and P) for metal-free photocatalytic water splitting

2021 ◽  
Vol 542 ◽  
pp. 148597
Author(s):  
Jiahe Lin ◽  
Tian Zhang ◽  
Bofeng Zhang ◽  
Xiulin Wang
Keyword(s):  
Water Splitting ◽  
Wide Band ◽  
Band Gaps ◽  
Photocatalytic Water Splitting ◽  
Metal Free

Rational Band Gap Engineering of WO3 Photocatalyst for Visible light Water Splitting

ChemCatChem ◽  
2012 ◽  
Vol 4 (4) ◽  
pp. 476-478 ◽  
Author(s):  
Fenggong Wang ◽  
Cristiana Di Valentin ◽  
Gianfranco Pacchioni
Keyword(s):  
Visible Light ◽  
Band Gap ◽  
Water Splitting ◽  
Band Gap Engineering ◽  
Light Water

Band gap engineering of Ba5Nb4O15 for efficient water splitting under visible light

2015 ◽  
Vol 644 ◽  
pp. 757-762 ◽  
Author(s):  
Songjie Li ◽  
Wenbo Cao ◽  
Chengduo Wang ◽  
Hai Qiu
Keyword(s):  
Visible Light ◽  
Band Gap ◽  
Water Splitting ◽  
Band Gap Engineering
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