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Highly efficient, environmental friendly and renewable sources of energy are of great need today to combat with increasing energy demands and environmental pollution. In this work, we have investigated the novel 2D allotropes i.e.,…
The highly efficient photocatalytic water splitting to produce clean energy requires novel semiconductor materials to achieve high solar-to-hydrogen energy conversion efficiency. Herein, the photocatalytic properties of anisotropic…
This investigation demonstrates that the pentagonal PdTe2 (penta-PdTe2) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by the bandgap of 1.75 eV and high hole mobility. Using density functional theory…
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.…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
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…
Recent rapid progress in efficiencies for solar water splitting by photoelectrochemical devices has enhanced its prospects to enable storable renewable energy. Efficient solar fuel generators all use tandem photoelectrode structures, and…
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…
Two-dimensional (2D) materials are a new type of materials under intense study because of their interesting physical properties and wide range of potential applications from nanoelectronics to sensing and photonics. Monolayers of…
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,…
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…
Identifying materials that simultaneously straddle the water redox potentials and possess an intrinsic electric field is crucial for achieving high solar-to-hydrogen (STH) efficiency. Using state-of-the-art first-principles calculations,…
Excitonic semiconductors have been a subject of research for photovoltaic applications for many decades. Among them, the organic polymers and small molecules based solar cells have now exceeded 19% power conversion efficiency (PCE). While…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…
Recently, hydrogen generation by water-splitting photocatalysts is attracting attention as a sustainable and clean energy resource. Photocatalytic hydrogen-generation systems are much simpler, cheaper, and easier to scale up than the…
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.…
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…
The potential application of the single-layer MoS2 as photocatalyst was revealed in this work based on first-principles calculations. It is found that the pristine single-layer MoS2 is a good candidate for photocatalyst, and its catalyzing…
The demand for high-efficiency photovoltaic systems necessitates innovations that transcend the efficiency limitations of single-junction solar cells. This study investigates a tandem photovoltaic architecture comprising a top-cell with a…