A5037243808- High-pressure geophysics and materials
- MXene and MAX Phase Materials
- Boron and Carbon Nanomaterials Research
- Graphene research and applications
- 2D Materials and Applications
- Hydrogen Storage and Materials
- Advanced Chemical Physics Studies
- Rare-earth and actinide compounds
- Advancements in Battery Materials
- ZnO doping and properties
- Chalcogenide Semiconductor Thin Films
- Advanced Photocatalysis Techniques
- Superconductivity in MgB2 and Alloys
- Advanced Battery Materials and Technologies
- Molecular Junctions and Nanostructures
- Perovskite Materials and Applications
- Metal and Thin Film Mechanics
- Ammonia Synthesis and Nitrogen Reduction
- Gas Sensing Nanomaterials and Sensors
- X-ray Diffraction in Crystallography
- Magnetic and transport properties of perovskites and related materials
- Quantum Dots Synthesis And Properties
- Advanced Condensed Matter Physics
- Crystal Structures and Properties
- Electronic and Structural Properties of Oxides
Uppsala University
2016-2025
Indian Institute of Technology Ropar
2021-2025
Astronomy and Space
2025
Sir Ganga Ram Hospital
2019-2024
Indira Gandhi Delhi Technical University for Women
2024
KTH Royal Institute of Technology
2013-2022
Maulana Azad Medical College
2009-2022
Homi Bhabha National Institute
2021
Institute of Physics, Bhubaneshwar
2021
Max Planck Institute for Solid State Research
2021
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTDefect Engineered g-C3N4 for Efficient Visible Light Photocatalytic Hydrogen ProductionQiuling Tay†, Pushkar Kanhere†, Chin Fan Ng‡, Shi Chen‡, Sudip Chakraborty§, Alfred Cheng Hon Huan‡∥, Tze Chien Sum‡, Rajeev Ahuja§, and Zhong Chen*†View Author Information† School of Materials Science Engineering, Nanyang Technological University, 50 Avenue, Singapore 639798, Singapore‡ Division Physics Applied Physics, Physical Mathematical Sciences, 21...
Two-dimensional (2D) materials have shown extraordinary performances as photocatalysts compared to their bulk counterparts.
Hydrogen fuel produced from water splitting using solar energy and a catalyst is clean renewable future source. Great efforts in searching for photocatalysts that are highly efficient, inexpensive, capable of harvesting sunlight have been made the last decade, which, however, not yet achieved single material system so far. Here, we predict MoS2/AlN(GaN) van der Waals (vdW) heterostructures sufficiently efficient under visible-light irradiation based on ab initio calculations. Contrary to...
Abstract One of the limitations to widespread use hydrogen as an energy carrier is its storage in a safe and compact form. Herein, recent developments effective high‐capacity materials are reviewed, with special emphasis on light compounds, including those based organic porous structures, boron, nitrogen, aluminum. These elements their related compounds hold promise high, reversible, practical capacity for mobile applications, vehicles portable power equipment, but also large scale...
Lattice dynamics of body-centered cubic (bcc) Vb-VIb group transition metals (TM), and B1-type monocarbides mononitrides IIIb-VIb are studied by means first-principles density functional perturbation theory, ultra soft pseudopotentials, generalized gradient approximation to the exchange-correlation functional. Ground state parameters their compounds correctly reproduced with generated ultrasoft pseudopotentials. The calculated phonon spectra bcc in excellent agreement results inelastic...
We report the results of our first-principles investigation on interaction nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within density-functional theory framework, additional calculations utilizing Hartree-Fock plus second-order M\o{}ller-Plesset perturbation theory. The calculated binding energy shows following hierarchy: $\mathrm{G}>\mathrm{A}\ensuremath{\approx}\mathrm{T}\ensuremath{\approx}\mathrm{C}>\mathrm{U}$, equilibrium...
Shah Ebrahim and colleagues examine the distribution of obesity, diabetes, other cardiovascular risk factors among urban migrant factory workers in India, together with their rural siblings. The investigators identify patterns change associated migration.
Phase change materials based on chalcogenide alloys play an important role in optical and electrical memory devices. Both applications rely the reversible phase transition of these between amorphous metastable cubic states. However, their atomic arrangements are not yet clear, which results unknown mechanism utilization. Here using ab initio calculations we have determined arrangements. The show that structure consists special repeated units possessing rocksalt symmetry, whereas so-called...
Density functional theory is used to show that the adhesion between single-walled carbon nanotubes (SWNTs) and catalyst particles from which they grow needs be strong support nanotube growth. It found Fe, Co, Ni, commonly catalyze SWNT growth, have larger strengths SWNTs than Cu, Pd, Au are therefore likely more efficient for supporting The calculations also maintain an open end of it necessary strength metal particle comparable cap formation energy end. This implies difference continued...
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst in the application of water splitting hydrogen production based on density functional theory calculations. Lattice dynamic calculations demonstrated stability for such kind artificial materials under different strains. The lattice is unstable compression...
The potential application of the single-layer MoS2 as a photocatalyst was revealed based on first-principles calculations. It is found that pristine good candidate for hydrogen production, and its catalysing ability can be tuned by applied mechanical strain. Furthermore, p-type doping could make single layer overall water splitting.
Perovskite solar cells, with efficiencies of 22.1%, are the only solution-processable technology to outperform multicrystalline silicon and thin-film cells. Whereas substantial progress has been made in scalability stability, toxicity concerns drive need for lead replacement, intensifying research into broad palette elemental substitutions, solid solutions, multidimensional structures. Perovskites have gone from comprising three more than eight (CH3NH3, HC(NH2)2, Cs, Rb, Pb, Sn, I, Br)...
Recent advances in the fabrication of silicene devices have raised exciting prospects for practical applications such as gas sensing. We investigated detection performance nanosensors four different gases (NO, NO2, NH3, and CO) terms sensitivity selectivity, employing density functional theory nonequilibrium Green's function method. The structural configurations, adsorption sites, binding energies charge transfer all studied molecules on are systematically discussed this work. Our results...
In the present work, Janus monolayers WSSe and WSTe are investigated by combining first-principles calculations semiclassical Boltzmann transport theory. show a direct band gap of 1.72 1.84 eV at K-points, respectively. These layered materials have an extraordinary Seebeck coefficient electrical conductivity. This combination high conductivity leads to significantly large power factor. addition, lattice thermal in monolayer is found be relatively very low as compared WS2 monolayer. figure...
To the league of rapidly expanding 2D materials, borophene is a recent addition. Herein, combination ab initio density functional theory (DFT) and nonequilibrium Green's function (NEGF) based methods used to estimate prospects this promising elemental material for gas sensing applications. We note that binding target molecules such as CO, NO, NO2, NH3, CO2 quite strong on surface. Interestingly, our computed energies are far stronger than several other reported materials like graphene, MoS2,...
We report development of in-silico approaches for the identification anti-coronaviral drugs against SARS-CoV-2.