Related papers: Molybdenum Defect Complexes in Bismuth Vanadate
Double perovskite, (Sr1-xNdx)2FeMoO6, was doped with electrons through partial substitution of divalent Sr by trivalent Nd (0 < x < 0.2). The Fe valence and the degree of B-site order were probed by 57Fe Mossbauer spectroscopy. Replacing Sr…
The photocatalytic activity of nanostructured In2O3-x(OH)y for the Reverse Water Gas Shift (RWGS) Reaction CO2 + H2 -> CO + H2O can be greatly enhanced by substitution of Bi(III) for In(III) in the lattice of BizIn2-zO3-xOHy. This behavior…
We present a device scheme to explore mesoscopic transport through molybdenum disulfide (MoS$_2$) constrictions using photodoping. The devices are based on van-der-Waals heterostructures where few-layer MoS$_2$ flakes are partially…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
In the context of two-dimensional metal-free photocatalyst, we investigate the electronic, optical and excitonic properties of phosphorene derivatives within first-principles approach. While two-dimensional phosphorene does not catalyze the…
Defect engineering is crucial for tuning 2D transition metal dichalcogenide properties for quantum and optoelectronic applications. While conventional photoluminescence (PL) and Raman spectroscopies are important characterization tools,…
We present theoretical results for the radiative rates and doping-dependent photoluminescence spectrum of interlayer excitonic complexes localized by donor impurities in MoSe$_2$/WSe$_2$ twisted heterobilayers, supported by quantum Monte…
Atomically thin transition metal dichalcogenides (TMDs) are ideal candidates for ultrathin optoelectronics that is flexible and semitransparent. Photodetectors based on TMDs show remarkable performance, with responsivity and detectivity…
An analysis of the frequency-dependent scattering rate reveals signatures of the superconducting gap as well as the pseudogap in high-T_c cuprates. These features can be identified in the temperature-dependent spectral function W(omega),…
Polynuclear magnetic molecules often present dense transmission spectra with many overlapping conduction spin channels. Single-metal complexes display a sparser density of states, which in the presence of a fixed external magnetic field…
We explore mechanisms of orbital order decay in doped Mott insulators $R_{1-x}$(Sr,Ca)$_x$VO$_3$ ($R=\,$Pr,Y,La) caused by charged (Sr,Ca) defects. Our unrestricted Hartree-Fock analysis focuses on the combined effect of random, charged…
The electronic and magnetic properties of cobalt (Co) doped monolayer (ML) tungsten diselenide (WSe2) are investigated using the density functional theory with the on-site Hubbard potential correction (DFT+U) for the localized d orbitals of…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…
Van der Waals (vdWs) heterostructures assembled by stacking 2D crystal layers have proven to be a new material platform for high-performance optoelectronic applications such as thin film transistors, photodetectors, and emitters. Here, we…
Two-dimensional (2D) insulators are a key element in the design and fabrication of van der Waals heterostructures. They are vital as transparent dielectric spacers whose thickness can influence both the photonic, electronic, and…
We investigate the native defects, the Mo substitutional impurities of the group-VB and -VIIB elements, and the S substitutional impurities of the group-VA and -VIIA elements in single-layer MoS2, through density-functional theory…
Optimising the photoelectrochemical performance of hematite photoanodes for solar water splitting requires better understanding of the relationships between dopant distribution, structural defects and photoelectrochemical properties. Here,…
Photoelectrochemical solar water splitting is a promising approach to convert solar energy into sustainable hydrogen fuel using semiconductor electrodes. Due to their visible light absorption properties, oxynitrides have shown to be…
Lewis acids like tris(pentafluorophenyl)borane (BCF) offer promising routes for efficient $p$-doping of organic semiconductors. The intriguing experimental results achieved so far call for a deeper understanding of the underlying doping…