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.

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

scholarly journals Stable GaSe-Like Phosphorus Carbide Monolayer with Tunable Electronic and Optical Properties from Ab Initio Calculations

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 1937 ◽  
Author(s):  
Xiaolin Cai ◽  
Zhili Zhu ◽  
Weiyang Yu ◽  
Chunyao Niu ◽  
Jianjun Wang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Structures ◽  
Density Functional ◽  
Promising Candidate ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap

On the basis of density functional theory (DFT) calculations, we propose a stable two-dimensional (2D) monolayer phosphorus carbide (PC) with a GaSe-like structure, which has intriguing electronic and optical properties. Our calculated results show that this 2D monolayer structure is more stable than the other allotropes predicted by Tománek et al. [Nano Lett., 2016, 16, 3247–3252]. More importantly, this structure exhibits superb optical absorption, which can be mainly attributed to its direct band gap of 2.65 eV. The band edge alignments indicate that the 2D PC monolayer structure can be a promising candidate for photocatalytic water splitting. Furthermore, we found that strain is an effective method used to tune the electronic structures varying from direct to indirect band-gap semiconductor or even to metal. In addition, the introduction of one carbon vacancy in such a 2D PC structure can induce a magnetic moment of 1.22 µB. Our findings add a new member to the 2D material family and provide a promising candidate for optoelectronic devices in the future.

scholarly journals Direct Band Gap Mixed-Valence Organic–inorganic Gold Perovskite as Visible Light Absorbers

2020 ◽  
Vol 32 (15) ◽  
pp. 6318-6325 ◽  
Author(s):  
Biplab Ghosh ◽  
Benny Febriansyah ◽  
Padinhare Cholakkal Harikesh ◽  
Teck Ming Koh ◽  
Shreyash Hadke ◽  
...  
Keyword(s):  
Visible Light ◽  
Band Gap ◽  
Mixed Valence ◽  
Direct Band Gap ◽  
Direct Band ◽  
Light Absorbers

Large Band Gap Photoabsorbers for Tandem Water Splitting Devices

2018 ◽  
Vol MA2018-01 (31) ◽  
pp. 1912-1912
Author(s):  
Andrea Crovetto ◽  
Korina Kuhar ◽  
Peter C. K. Vesborg ◽  
Ole Hansen ◽  
Monish Pandey ◽  
...  
Keyword(s):  
Physical Chemistry ◽  
Band Gap ◽  
Water Splitting ◽  
Environmental Science ◽  
List Type ◽  
Web Based ◽  
Effective Electron ◽  
Direct Band Gap ◽  
Computational Screening ◽  
Direct Band

This talk will first discuss the parameters necessary for an optimal water-splitting device using a web based modeling program we developed (SolarFuelsModeling.com).1 The results from this show an optimal a tandem device for water splitting needs photoabsorbers with band gaps of ~2.0 eV and 1.1 eV. After a short review on our work on small band gap Si photoelectrodes,2-4 we will then discuss our combined computational and experimental approach to finding highly efficient large band gap photoabsorbers.5 Using computational modeling, we investigated ABS3 type sulfides and found 15 materials with a reasonable band gap, a direct band gap, low effective electron/hole mass and that are relatively defect tolerant. One of these proposed materials, LaYS3 has already been tested and shows a direct band gap near 2 eV and a fluorescence spectra indicating no significant mid gap states as shown in the image below. Seger, B.; Hansen, O.; Vesborg, P. C. K., A Flexible Web-Based Approach to Modeling Tandem Photocatalytic Devices. Solar RRL 2017, 1 (1), n/a-n/a. Mei, B.; Permyakova, A. A.; Frydendal, R.; Bae, D.; Pedersen, T.; Malacrida, P.; Hansen, O.; Stephens, I. E. L.; Vesborg, P. C. K.; Seger, B.; Chorkendorff, I., Iron-Treated NiO as a Highly Transparent p-Type Protection Layer for Efficient Si-Based Photoanodes. Journal of Physical Chemistry Letters 2014, 5 (20), 3456-3461. Mei, B.; Seger, B.; Pedersen, T.; Malizia, M.; Hansen, O.; Chorkendorff, I.; Vesborg, P. C. K., Protection of p(+)-n-Si Photoanodes by Sputter-Deposited Ir/IrOx Thin Films. Journal of Physical Chemistry Letters 2014, 5 (11), 1948-1952. Seger, B.; Pedersen, T.; Laursen, A. B.; Vesborg, P. C. K.; Hansen, O.; Chorkendorff, I., Using TiO2 as a Conductive Protective Layer for Photocathodic H-2 Evolution. Journal of the American Chemical Society 2013, 135 (3), 1057-1064. Kuhar, K.; Andrea, C.; Monish, P.; Kristian, S. T.; Brian, S.; Peter, V.; Ole, H.; Chorkendorff, I.; Karsten, W. J., Sulfide Perovskites for Solar Energy Conversion Applications: Computational Screening and Synthesis of the Selected Compound LaYS3. Energy & Environmental Science 2017, Accepted. Figure 1

scholarly journals Photoelectrochemical water oxidation of GaP1−xSbx with a direct band gap of 1.65 eV for full spectrum solar energy harvesting

2019 ◽  
Vol 3 (7) ◽  
pp. 1720-1729 ◽  
Author(s):  
Mahdi Alqahtani ◽  
Sanjayan Sathasivam ◽  
Lipin Chen ◽  
Pamela Jurczak ◽  
Rozenn Piron ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Band Gap ◽  
Water Splitting ◽  
Water Oxidation ◽  
Fossil Fuels ◽  
Full Spectrum ◽  
Direct Band Gap ◽  
Solar Energy Harvesting ◽  
Direct Band ◽  
Photoelectrochemical Water Oxidation

Hydrogen produced using artificial photosynthesis, i.e. water splitting, is a promising energy alternative to fossil fuels.

Carrier Engineering of Zr-mediated Ta3N5 Film as Efficient Photoanode for Solar Water Splitting

2021 ◽  
Author(s):  
Xin Zou ◽  
Xueyang Han ◽  
Chengxiong Wang ◽  
Yunkun Zhao ◽  
Chun Du ◽  
...  
Keyword(s):  
Band Structure ◽  
Visible Light ◽  
Water Splitting ◽  
Light Absorption ◽  
Photoelectrochemical Water Splitting ◽  
Promising Candidate ◽  
Visible Light Absorption ◽  
Solar Water ◽  
Solar Water Splitting

Ta3N5 is regarded as a promising candidate material with adequate visible light absorption and band structure for photoelectrochemical water splitting. However, the performance of Ta3N5 is severely limited by the...

scholarly journals Two-photon, visible light water splitting at a molecular ruthenium complex

2021 ◽  
Author(s):  
Jacob Schneidewind ◽  
Miguel A. Argüello Cordero ◽  
Henrik Junge ◽  
Stefan Lochbrunner ◽  
Matthias Beller
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
Ruthenium Complex ◽  
Visible Region ◽  
Light Water ◽  
Two Photon

A new mechanism for light-driven water splitting is described, which decreases the reaction's complexity and offers a new way to extend the range of usable wavelengths far into the visible region.

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