相关论文: Light Induced Charge Transfer from Transition-meta…

Charge transfer in type-II heterostructures plays important roles in determining device performance for photovoltaic and photocatalytic applications. However, current theoretical studies of charge transfer process don't consider the effects…

In this paper, we have explored the charge transfer mechanism in transition metal dichalcogenide (TMDC) quantum dots (QDs) of molybdenum disulfide ($\rm{MoS_2}$) and tungsten disulfide ($\rm{WS_2}$). Rhodamine 6G (R6G), a dye from the…

This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…

Metal oxide nanocrystals are emerging as extremely versatile material for addressing many of the current challenging demands of energy-conversion technology. Being able to exploit their full potential is not only an advantage but also a…

Atoms and molecules attached to rare gas clusters are ionized by an interatomic autoionization process traditionally termed 'Penning ionization' when the host cluster is resonantly excited. Here we analyze this process in the light of the…

Hybrid systems, which take advantage of low material dimensionality, have great potential for designing nanoscale devices. Quantum dots (QDs) -- a 0D nanostructure -- can be combined with 2D monolayers to achieve success in photovoltaics…

Synthesis of ammonia through photo- and electrocatalysis is a rapidly growing field. Titania-based catalysts are widely reported for photocatalytic ammonia synthesis and have also been suggested as electrocatalysts. The addition of…

Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2~doped with period four transition…

Low energy electron attachment to mixed (H$_2$)$_x$/(O$_2$)$_y$ clusters and their deuterated analogues has been investigated for the first time. These experiments were carried out using liquid helium nanodroplets to form the clusters, and…

Atomic intercalation in two dimensional (2D) layered materials can engineer the electronic structure at the atomic scale, bringing out tunable physical and chemical properties which are quite distinct in comparison with pristine one. Among…

We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…

Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…

A lithium-doped magnesium hydride Li$_2$MgH$_{16}$ was recently reported [Y. Sun $et$ $al$., Phys. Rev. Lett. {\bf 123}, 097001 (2019)] to exhibit the highest ever predicted superconducting transition temperature $T_{\rm c}$ under high…

We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…

Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low…

To take advantage of the exceptional properties of atomically thin transition metal dichalcogenides (TMDC) for advanced devices and catalysts, integration with metallic surfaces is an efficacious approach for facilitating charge carrier…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

The realization of semiconductors that are ferromagnetic above room temperature will potentially lead to a new generation of spintronic devices with revolutionary electrical and optical properties. Transition temperatures in doped ZnO are…

The two-dimensional organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ undergoes a metal-insulator transition at $T_{\rm CO}=135$ K due to electronic charge ordering. We have conducted time-resolved investigations of its electronic properties…

For a molecule, the two-center interference and the molecular scattering phase of the electron are important for almost all the processes that may occur in a laser field. In this study, we investigate their effects in the transfer of linear…