Related papers: Electronic and Optical Properties of Functionalize…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…
Graphene nanostructures that support surface plasmons have been utilized to create a variety of dynamically tunable light modulators, motivated by theoretical predictions of the potential for unity absorption in resonantly-excited monolayer…
Over the last decade, progress in wide bandgap, III-V materials systems based on gallium nitride (GaN) has been a major driver in the realization of high power and high frequency electronic devices. Since the highly conductive,…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
Electron-beam (e-beam) lithography is commonly used in fabricating metal-oxide-silicon (MOS) quantum devices but creates defects at the Si/SiO$_2$ interface. Here we show that a forming gas anneal is effective at removing shallow defects…
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…
Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies…
Gallium Arsenide and related compound semiconductors lie at the heart of optoelectronics and integrated laser technologies. Shaped at the micro and nano-scale, they allow strong interaction with quantum dots and quantum wells, and promise…
Light absorption at the boundary of indirect-band-gap and direct-forbidden gap semiconductors is analyzed. It is found that the possibility of the electron momentum nonconservation at the interface leads to essential enhancement of…
The vibrational properties of three sodosilicate glasses have been investigated in the framework of Density Functional Theory. The pure vibrational density of states has been calculated for all systems and the different vibrational modes…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
The gapless surface states of topological insulators (TI) can potentially be used to detect and harvest low-frequency infrared light. Nonetheless, it was shown that significant surface photocurrents due to light with frequency below the…
We study the adsorption behavior of Ga on (0001) GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the framework of a kinetic model for adsorption and ab initio…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
This is a theoretical study of electron transport in gated bilayer graphene - a novel semiconducting material with a tunable band gap. It is shown that the which-layer pseudospin coherence enhances the subgap conductivity and facilitates…
The possible occurrence of either a charge-density-wave or a Kohn anomaly is governed by the presence of Fermi-surface nesting and the subtle interaction of electrons and phonons. Recent experimental and theoretical investigations suggest…
Tuning thermal transport in semiconductor nanostructures is of great significance for thermal management in information and power electronics. With excellent transport properties, such as ballistic transport, immunity to point defects and…