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To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and…
Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded.…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 6486) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Novel photoelectrocatalysts that use sunlight to power the CO$_2$ reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of…
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer which has yet to be thoroughly explored for its potential…
Photocatalytic water splitting can produce hydrogen in an environmentally friendly way and provide alternative energy sources to reduce global carbon emissions. Recently, monolayer fullerene networks have been successfully synthesized [Hou…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
We propose a novel excellent two-dimensional photocatalyst SnN3 monolayer using first-principles calculations. The stability of SnN3 monolayer have been examined via formation energy, phonon spectrum and ab initio molecular dynamics…
Direct Z-scheme heterobilayers with enhanced redox potential are viewed as promising for solar-driven water splitting, arising from the synergy between intrinsic dipoles in Janus materials and interfacial electric fields across the layers.…
Recent synthesis of monolayer fullerene networks [$Nature$ 606, 507 (2022)] provides new opportunities for photovoltaics and photocatalysis because of their versatile crystal structures for further tailoring of electronic, optical and…
Photocatalytic water splitting is an effective way to obtain renewable clean energy. The challenge is to design tunable photocatalyst to meet the needs in different environments. At the same time, the oxygen and hydrogen evolution reactions…
Using density functional theory (DFT), we investigated the structural, electronic and optical properties of functionalized and doped MXenes such as M$_1$M$_2$CO$_2$ (M$_1$ = Zr,Hf; M$_2$ = Hf,Ti,Sc). This study aimed to find a suitable…
Efficient and scalable photocatalysts for solar water splitting remain a critical challenge in renewable energy research. The work presents a high-throughput first-principles discovery of two-dimensional (2D) type-II van der Waals…
The compositional and structural flexibility of functionalised two-dimensional metal carbonitrides or MXenes has been exploited through a combinatorial search for new materials that can act as catalysts for photo-assisted water splitting by…
Motivated by our previous work on bulk NbOX2 , where we have reported its high 1dielectric polarisation and finite piezoelectric response, this work extends to its 2D homo bilayer system to explore its potential for photocatalytic water…
In this work, using a hybrid density functional theory (DFT) based calculation, we propose a new two-dimensional (2D) B-C-N material, $g-B_{3}C_{2}N_{3}$, with the promising prospect of metal-free photocatalysis. A comprehensive…
Graphene like 2D materials have attracted tremendous attention in the field of photocatalytic water splitting. Indium Selenide (InSe) is one such potential material. Here, we report the effect of Tellurium on InSe monolayer for the…
Photocatalytic water splitting is a promising renewable energy source as an alternative for limited fossil fuels. The effectiveness of the conversion from solar energy to hydrogen fuel relies primarily on the material. Previously,…
Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their…
Organic crystalline materials are potential candidates for photocatalytic overall water splitting (OWS). Although organic crystals have been heavily investigated for application in organic electronics, such as organic light-emitting diodes…