相关论文: Hot carrier distribution engineering by alloying: …

Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…

Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…

The present work is concerned with studying accurately the energy-loss processes that control the thermalization of hot electrons and holes that are generated by high-energy radiation in wurtzite GaN, using an ab initio approach. Current…

Relating the band structure of correlated semimetals to their transport properties is a complex and often open issue. The partial occupation of numerous electron and hole bands can result in properties that are seemingly in contrast with…

Utilizing hot carriers is the crucial approach for solar cell to exceed the thermodynamic detailed balance limit, yet effective extraction of hot carriers in absorber materials via most commonly used semiconductor acceptors has been a…

Hot carriers produced from the decay of localized surface plasmons in metallic nanoparticles are intensely studied because of their optoelectronic, photovoltaic and photocatalytic applications. From a classical perspective, plasmons are…

The ongoing depletion of fossil fuels has led to an intensive search for additional renewable energy sources. Solar-based technologies could provide sufficient energy to satisfy the global economic demands in the near future. Photovoltaic…

Hall effect measurements in doped polymer semiconductors are widely reported, but are difficult to interpret due to screening of Hall voltages by carriers undergoing incoherent transport. Here, we propose a refined analysis for such Hall…

Harnessing hot electrons and holes resulting from the decay of localized surface plasmons in nanomaterials has recently led to new devices for photovoltaics, photocatalysis and optoelectronics. Properties of hot carriers are highly tunable…

The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we…

We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…

A multiple scattering formulation for the electromigration wind force on atoms in dilute alloys is developed. The theory describes electromigration via a vacancy mechanism. The method is used to calculate the wind valence for…

Ferroelectric $\pi$-stacked molecular wires for solar cell applications are theoretically designed, in such a way that their energy gaps fall within visible and infrared range of the Sun radiation. Band engineering is tailored by a…

The hot carrier cooling occurs in most photoexcitation-induced phase transitions (PIPTs), but its role has often been neglected in many theoretical simulations as well as in proposed mechanisms. Here, by including the previously ignored hot…

We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…

Electron densities at the edge site in one-dimensional Hubbard model and t-J model are studied by using the Bethe ansatz solutions and exact diagonalization method. It is found that the boundary is electron-attractive, or equivalently…

A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…

High power density systems require efficient cooling to maintain their thermal performance. Despite this, as systems get larger and more complex, human practice and insight may not suffice to determine the desired thermal management system…