相关论文: Harvesting and storing laser energy with graphene-…
We theoretically investigate the three-dimensional (3D) electron dynamics of graphene in real space under strong laser fields using time-dependent density functional theory (TDDFT). We successfully reproduce the reversal of current…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
A thorough understanding of the electronic structure is a necessary first step for the design of nanoelectronics, chemical/bio-sensors, electrocatalysts, and nanoplasmonics using graphene. As such, theoretical spectroscopic techniques to…
We theoretically investigate the optical energy absorption of crystalline silicon subject to dual-color femtosecond laser pulses, using the time-dependent density functional theory (TDDFT). We employ the modified Becke-Johnson (mBJ)…
Graphene possesses a unique combination of physical properties including high carrier mobility and high current density it can sustain. In contrast to bulk metals, graphene does not completely screen the external electrostatic field. In…
Graphene is a single layer of carbon atoms arranged in a honeycomb lattice with remarkable mechanical, electrical and optical properties. For the first time graphene layers suspended on copper meshes were installed into a gas detector…
Ultrafast electron dynamics in solids under strong optical fields has recently found particular attention. In dielectrics and semiconductors, various light-field-driven effects have been explored, such as high-harmonic generation,…
A thorough understanding of the electronic structure is a necessary first step for the design of nanoelectronics, chemical/bio-sensors, electrocatalysts, and nanoplasmonics using graphene. As such, theoretical spectroscopic techniques to…
Certain layered transition metal dichalcogenides (TMDCs), such as 1T-TaS2, show a rich collection of charge density wave (CDW) phases at different temperatures, and their atomic structures and electron conductions have been widely studied.…
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD)…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Electric capacitors are commonly used in electronic circuits for short-term storage of small amounts of energy. It is desirable however to use capacitors to store much larger energy amounts to replace rechargeable batteries. Unfortunately,…
Energy transfer processes from a high-intensity ultrashort laser pulse to electrons in simple dielectrics, silicon, diamond, and $\alpha$-quartz are theoretically investigated by first-principles calculations based on time-dependent density…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Supercapacitors store energy via the formation of an electric double layer, which generates a strong electric field at the electrode-electrolyte interface. Unlike conventional metallic electrodes, graphene-derived materials suffer from a…
Energy transfer from photoexcited zero-dimensional systems to metallic systems plays a prominent role in modern day materials science. A situation of particular interest concerns the interaction between a photoexcited dipole and an…
Buckling is one of the most common phenomena in atomic-thick layered structures like graphene. While the buckling phenomenon usually causes disaster for most nano-devices, we illustrate one positive application of the buckled graphene for…
We investigate theoretically the energy transfer phenomenon in a double-layer graphene (DLG) system in which two layers are coupled due to the Coulomb interlayer interaction without appreciable interlayer tunneling. We use the balance…
The heating of electrons in graphene by laser irradiation, and its effects on the lattice structure, are studied. Values for the temperature of the electron system in realistic situations are obtained. For sufficiently high electron…
Highly energetic ions traversing a two-dimensional material such as graphene produce strong electronic excitations. Electrons excited to energy states above the work function can give rise to secondary electron emission, reducing the amount…