相关论文: Ab initio study of charge doping effect on 1D poly…

We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…

Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…

The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…

In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…

We fabricate electric double-layer field-effect transistor (EDL-FET) devices on mechanically exfoliated few-layer graphene. We exploit the large capacitance of a polymeric electrolyte to study the transport properties of three, four and…

In metal/degenerately doped silicon bilayer structure, the interfacial flexoelectric effect due to strain gradient leads to charge carrier transfer from metal layer to the silicon layer. This excess charge carrier concentration is called…

We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in…

A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…

We present a Density Functional Theory (DFT) based first-principles study on iron chalcogenides superconductor FeSe, systematically investigating pressure and doping induced modifications to its electronic, magnetic, and lattice dynamical…

We have studied the energetics, electronic structure, optical excitation, and electron relaxation of dinitromethane molecules (CH$_{2}$N$_{2}$O$_{4}$) adsorbed on semiconducting carbon nanotubes (CNTs) of chiral index (n,0) (n=7, 10, 13,…

The interplay between inter- and intra-chain charge transport in bulk polythiophene in the hopping regime has been clarified by studying the conductivity as a function of frequency (up to 3 THz), temperature and doping level. We present a…

Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…

We study the antiferromagnetic phase of the C60-polymer doped with one electron per one C60 by using a tight-binding model with long-range Coulomb interactions. The model is solved by the unrestricted Hartree-Fock approximation, and a phase…

By means of density functional theory (DFT) calculations we have quantitatively estimated the impact of the spontaneous polarization (SP) of the SiC(0001) substrate on the electronic properties of quasi-freestanding graphene (QFG) decoupled…

The aim of the present study is to clarify the charge composition of fullerite C60 electron-beam dispersion (EBD) products and investigate the influence of fullerene ions and electrons on the structure of the deposited coatings by applying…

The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…

Unlike single layer graphene, in the case of $AB$-stacked bilayer graphene (BLG) one can induce a non-zero energy gap by breaking the inversion symmetry between the two layers using a perpendicular electric field. This is an essential…

By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped…

The effects of doping on a one-dimensional wire in a charge density wave state are studied using the density-matrix renormalization group method. We show that for a finite number of extra electrons the ground state becomes conducting but…

First-principles calculations are used to investigate the electronic properties of neutral and negatively charged n-pyrrole oligomers with n= 2-18. Chains of neutral oligomers are bent while the negatively charged oligomers become almost…