相关论文: Molybdenum Defect Complexes in Bismuth Vanadate

The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BN-codopant atoms can…

The development of efficient photoelectrodes via defect engineering of wide-band gap metal oxides has been the prime focus for many years. Specifically, the effect of carbon defects in wide-band gap metal oxides on their performance in…

Transition metal oxides such as \ce{BiVO4} are promising materials as photoelectrodes in solar-to-fuel conversion applications. However, their performance is limited by the low carrier mobility (especially electron mobility) due to the…

Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…

The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si…

In this study, we investigated theoretically the Mott-insulating phase of a deficient spinel chalcogenide GaV$_4$S$_8$, which is known to form a tetrahedral V$_4$S$_4$ cluster unit that results in molecular orbitals (MOs) with a narrow…

Despite the growing interest in topological materials, the difficulty of experimentally synthesizing and integrating them with other materials has been one of the main barriers restricting access to their unique properties. Recent advances…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…

Atomically thin transition metal dichalcogenides have emerged as promising candidates for sensitive photodetection. Here, we report a photoconductivity study of biased mono- and bilayer molybdenum disulfide field-effect transistors. We…

The integration of different two-dimensional materials within a multilayer van der Waals (vdW) heterostructure offers a promising technology for realizing high performance opto-electronic devices such as photodetectors and light sources1-3.…

Photocatalytic water splitting has greatly stimulated as an ideal technique for producing hydrogen (H$_{2}$) fuel by employing two renewable sources, i.e., water and solar energy. Here, we have adopted a facile hydrothermal approach for the…

In this study, we use DFT calculations to investigate the electronic and structural properties of MoX$_2$ (X = S, Se, Te) monolayers doped with substitutional Sb atoms, with a central focus on the Sb(Mo) substitution. In MoS$_2$, we observe…

The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…

Properties of semiconductors are largely defined by crystal imperfections including native defects. Van der Waals (vdW) semiconductors, a newly emerged class of materials, are no exception: defects exist even in the purest materials and…

To realize the creation of advanced multifunctional materials in energy storage and conversion technologies, the present research evaluates the structural, electronic, magnetic, thermodynamic, mechanical, thermoelectric, piezoelectric and…

First-principle calculations were employed to analyze the effects induced by vacancies of molybdenum (Mo) and sulfur (S) on the dielectric properties of few-layered MoS2. We explored the combined effects of vacancies and dipole interactions…

We study spatial photoluminescence characteristics of neutral and charged excitons across extended monolayer MoS$_2$ synthesized by chemical vapor deposition. Using two-dimensional hyperspectral photoluminescence mapping at cryogenic…

It has been experimentally established that the occurrence of charge density waves is a common feature of various under-doped cuprate superconducting compounds. The observed states, which are often found in the form of bond density waves…

The application of beta-TaON for solar-driven water splitting is hindered by limitations in phase purity, stoichiometry, crystallinity, visible-light absorption, carrier mobility, and high recombination rates. This study investigates the…

Monolayers of molybdenum disulfide (MoS2) are the most studied two-dimensional (2D) transition-metal dichalcogenides (TMDs), due to its exceptional optical, electronic, and opto-electronic properties. Recent studies have shown the…