相关论文: Hot carrier distribution engineering by alloying: …
The transport of low-energy electrons through the coating of a radiosensitizing metallic nanoparticle under fast ion irradiation is analyzed theoretically and numerically. As a case study, we consider a poly(ethylene glycol)-coated gold…
In the double-cone ignition inertial confinement fusion scheme, high density DT fuel is rapidly heated with high-flux fast electrons, which are generated by short and intense laser pulses. Gold cone target is usually used to shorten the…
The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
Two fundamental extensions to the function of previously described fully field effect two-dimensional (2D) electron heterostructures are presented: First, using the same basic heterostructure design of lithographically defined contacts…
Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is fundamentally challenging since electrical and thermal conduction…
Device-to-device (D2D) underlaid cellular network, enabled with radio frequency energy harvesting (RFEH), and enhanced interference management schemes is a promising candidate to improve spectral and energy efficiency of next generation…
We present a new non-perturbative model to describe the stopping power by ionization of the $d$-electrons of transition metals. These metals are characterized by the filling of the d-subshell and the promotion of part of the electrons to…
The present study is concerned with simulating the thermalization of high-energy charge carriers (electrons and/or electron-hole pairs), generated by ionizing radiation, in diamond and $\beta$-Ga$_2$O$_3$. Computational tools developed by…
We study nonequilibrium carriers (electrons and holes) in an intrinsic graphene at low temperatures under far- and mid-infrared (IR) radiation in a wide range of its intensities. The energy distributions of carriers are calculated using a…
The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Energetic or "hot" electrons and holes generated from the decay of localized surface plasmons in metallic nanoparticles have great potential for applications in photocatalysis, photovoltaics, and sensing. Here, we study the generation of…
A theoretical model using electron-phonon scattering rate equations is developed for assessing carrier thermalization under steady-state conditions in two-dimensional systems. The model is applied to investigate the hot carrier effect in…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as…
We assess the impact of the scattering physics assumptions on the thermoelectric properties of five Co-based p-type half-Heusler alloys by considering full energy-dependent scattering times, versus the commonly employed constant scattering…
Within the scattering matrix approach to electronic transport, the scattering and transport properties of tight-binding random graphs are analyzed. In particular, we compute the scattering matrix elements, the transmission, the…