相关论文: Molybdenum Defect Complexes in Bismuth Vanadate
Lead poisoning and notorious ambient instability in lead-based halide perovskites pave the way for the exploration of alternative materials for affordable and efficient solar cell fabrication. An important prerequisite to this end is the…
We explore the competiton of doped holes and defects that leads to the loss of orbital order in vanadate perovskites. In compounds such as La$_{1-{\sf x}}$Ca$_{\,\sf x}$VO$_3$ spin and orbital order result from super-exchange interactions…
Photocatalytic nitrogen fixation is an important pathway for carbon neutralization and sustainable development. Inspired by nitrogenase, the participation of molybdenum can effectively activate nitrogen. A novel Ti/Mo composites…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
The increasing demand for efficient hardware in neural computation highlights the limitations of electronic-based systems in terms of speed, energy efficiency, and scalability. Wavelength-division multiplexing (WDM) photonic neural networks…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…
Optical excitation typically enhances electrical conduction and low-frequency radiation absorption in semiconductors. We have, however, observed a pronounced transient decrease of conductivity in doped monolayer molybdenum disulfide (MoS2),…
The improved photocatalytic water splitting using 2D materials has technological importance for economically viable renewable energy. The present study focuses on the effect of uniaxial, biaxial, and vertical strain on the energy gap and…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
Microwave synthesis was optimized for preparing novel monoclinic Tin-doped Barium Niobate ceramics (Ba1-xSnxNb2O6; x= 0.0, 0.01, 0.05, 0.1, 0.2, 0.3) BSN. The intensity of monoclinic phase formation was observed to decrease on increasing…
Multiferroic bismuth ferrite Bi_2Fe_4O_9 (BFO) ceramic was synthesized by conventional solid state reaction route. X-ray diffraction and Rietveld refinement show formation of single phase ceramic with orthorhombic crystal structure (space…
Monolayer two-dimensional transitional metal dichalcogenides, such as MoS2, WS2 and WSe2, are direct band gap semiconductors with large exciton binding energy. They attract growing attentions for opto-electronic applications including solar…
The chemical potential of a superconductor is of critical importance since, at equilibrium, it is the energy where electrons pair and form the superconducting condensate. However, in non-equilibrium measurements, there may be a difference…
In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials that exhibit remarkable ferroelectric and photoelectric properties. Notwithstanding the considerable…
Motivated by recent structural data questioning the adequacy of the charge order (CO)/disorder picture for the Verwey transition (at T=T_V) in magnetite, we re-investigate this issue within a new theoretical picture. Using the…
The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…
Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi$_2$N$_4$ - a synthetic septuple-layered 2D semiconductor…
We report calculations of the electronic structure and optical properties of doped $n$-type perovskite BaSnO3 and layered perovskites. While doped BaSnO$_3$ retains its transparency for energies below the valence to conduction band onset,…
Recently, avalanche multiplication has been observed in TMDC-based FETs, enhancing sensor performance with high sensitivity. However, the high voltage required for operation can damage the FETs, making it crucial to reduce the breakdown…
A comprehensive comparison between Bi$_{25}$FeO$_{40}$-reduced graphene oxide(rGO) nanocomposite and BiFeO$_{3}$-rGO nanocomposite has been performed to investigate their photocatalytic abilities in degradation of Rhodamine B dye and…