相关论文: Molybdenum Defect Complexes in Bismuth Vanadate
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…
Owing to the versatility in their chemical and physical properties, transition metal perovskite oxides have emerged as a new category of highly efficient photocatalysts for photoelectrochemical water splitting. Here, to understand the…
We present a model for typical charged defects in weakly doped Y1-xCaxVO3 perovskites and study how they influence the magnetic and orbital order. Starting from a multiband Hubbard model, we show that the charge carriers introduced by…
We apply a topological material design concept for selecting a bulk topology of 3D crystals by different van-der-Waals stacking of 2D topological insulator layers, and find a bismuth halide Bi4Br2I2 to be an ideal weak topological insulator…
(Photo)electrocatalysts capture sunlight and use it to drive chemical reactions such as water splitting to produce H2. A major factor limiting photocatalyst development is their large heterogeneity which spatially modulates reactivity and…
MgGa2O4 and MgAl2O4 have attracted significant interest due to their unique intrinsic persistent luminescence, offering promising potential for various applications. In this paper, from the perspective of defect physics, we systemically…
In recent decades, significant progress has been made in construction and study of individual quantum systems consisting of the basic single matter and energy particles, i.e., atoms and photons, which show great potentials in quantum…
Substitutionally-doped 2D transition metal dichalcogenides are primed for next-generation device applications such as field effect transistors (FET), sensors, and optoelectronic circuits. In this work, we demonstrate substitutional Rhenium…
We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO$_4$. Oxygen and calcium vacancies are most likely to form in the absence…
We report an x-ray photoemission spectroscopy study of Ca$_2$RuO$_4$ surface-dosed with Cs alkali atoms and C$_{60}$ molecules. Due to its small ionization energy (large electron affinity), deposited Cs atoms (C$_{60}$ molecules) are…
The electrochemical behaviours of the sandwich-type complex [As2W18(VO)3O66]11- were studied in a pH 7 medium and compared with those of the three following Dawson-type vanadium-substituted complexes: [P2V2W16O62]8- (P2V2W16),…
There has been extensive activity exploring the doping of semiconducting two-dimensional (2D) transition metal dichalcogenides in order to tune their electronic and magnetic properties. The outcome of doping depends on various factors,…
Boron doped diamond is extensively studied for its use in tribological and electrochemical applications due to its remarkable physical and chemical properties. However, ambient conditions play a major role to its macroscopically observed…
Mono- and few-layer transition-metal dichalcogenides (TMDCs) provide opportunities for ideal two-dimensional semiconductors for electronic and optoelectronic devices. For electronic devices on TMDCs, it is essential to incorporate n- and/or…
Photo- and thermally stimulated luminescence characteristics of Gd3(Ga,Al)5O12:Ce single crystals co-doped with W and Mo are investigated in the 85 - 510 K temperature range and compared with the corresponding characteristics of the undoped…
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
The development of novel quantum bits is key to extend the scope of solid-state quantum information science and technology. Using first-principles calculations, we propose that large metal ion - vacancy complexes are promising qubit…
We investigate the superconducting properties of molybdenum disulphide (MoS$_2$) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several…
MXenes are two-dimensional materials composed of transition metals and light elements, known for their high conductivity and versatile surface chemistry. The introduction of spin centers via doping can lead to promising materials for…