相关论文: Ab initio study of charge doping effect on 1D poly…
Near-interfacial oxide traps and chemical impurities on the graphene surface or at the graphene-dielectric interface can be a source of intentional or unintentional doping of graphene sheet. The efficiency of such chemical doping can vary…
The temperature dependence of electric transport properties of single-layer and few-layer graphene at large charge doping is of great interest both for the study of the scattering processes dominating the conductivity at different…
We recently introduced a method based on density functional theory (DFT) and non-equilibrium Green's function techniques (NEGF) for calculating the addition energies of single molecule nano-junctions in the Coulomb blockade (CB) regime.…
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
For centrosymmetric materials such as monolayer graphene, no optical second harmonic generation (SHG) is generally expected because it is forbidden under the electric-dipole approximation. Yet we observed a strong, doping induced SHG from…
We study the effect of doping on the electron-phonon interaction and on the phonon frequencies in doped semiconductors, taking into account the screening in presence of free carriers at finite temperature. We study the impact of screening…
Alkali-doped fullerides A$_n$C$_{60}$ show a remarkably wide range of electronic phases in function of A= Li, Na, K, Rb, Cs and the degree of doping, $n=1-5$. While the presence of strong electron correlations is well established, recent…
We present here results of our first principles studies of the sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride (g-C3N4). Using the Ab initio thermodynamics approach combined with some kinetic…
Insulating FeGa$_3$ poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The…
In this work, we theoretically study the charge order and orbital magnetic properties of a new type of antiferromagnetic kagome metal FeGe. Based on first principles density functional theory (DFT) calculations, we have studied the…
The effect of proximity to a Mott insulating phase on the charge transport properties of a superconductor is determined. An action describing the low energy physics is formulated and different scenarios for the approach to the Mott phase…
The damping of single-particle degrees of freedom in strongly correlated two-dimensional Fermi systems is analyzed. Suppression of the scattering amplitude due to the damping effects is shown to play a key role in preserving the validity of…
Understanding the origin of electron incoherence is the first step toward a theoretical description of the non-Fermi liquid behavior of the high-T$_{c}$ cuprate superconductors. Such electron incoherence manifests itself most evidently in…
One of the most puzzling facts about cuprate high-temperature superconductors in the lightly doped regime is the coexistence of uniform superconductivity and/or antiferromagnetism with many low-energy charge-ordered states in a…
In this paper we analyse the mechanisms responsible for the bonding of electrons to metal surfaces. We present and validate a method to measure the energy distribution of dense electron ensembles at ambient conditions. We have found sharp…
Alkali-doped fullerides exhibit a wealth of unusual phases that remain controversial by nature. Here we report a cryogenic scanning tunneling microscopy study of the sub-molecular structural and electronic properties of expanded fullerene…
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
Graphene, a one-atom thick zero gap semiconductor [1, 2], has been attracting an increasing interest due to its remarkable physical properties ranging from an electron spectrum resembling relativistic dynamics [3-12] to ballistic transport…
The charge doped into a semiconductor in a field effect transistor (FET) is generally confined to the interface of the semiconductor. A planar step at the interface causes a potential drop due to the strong electric field of the FET, which…
The electronic properties of pure and As-doped Si nanowires with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped nanowires, the DFT bandgap reduces with…