相关论文: Engineering Diffusivity and Operating Voltage in L…

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…

We report properties of the reported transparent conductor CuI, including the effect of heavy $p$-type doping. The results, based on first principles calculations, include analysis of the electronic structure and calculations of optical and…

Fluorite CeO$_2$ doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for Ce$_{1-x}$Z$_x$O$_2$ (Z= C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with $0\leq x \leq 0.25$ and…

We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…

Ion transport through narrow water--filled channels is impeded by a high electrostatic barrier. The latter originates from the large ratio of the dielectric constants of the water and a surrounding media. We show that ``doping'', i.e.…

The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…

The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…

We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…

Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…

Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…

Si-Ge interdiffusion with a high phosphorus doping level was investigated by both experiments and modeling. Ge/Si1-xGex/Ge multi-layer structures with 0.75<x_Ge<1 , a mid-10^18 to low-10^19 cm-3 P doping and a dislocation density of 10^8 to…

The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…

Ion diffusion is important in a variety of applications, yet fundamental understanding of the diffusive process in solids is still missing, especially considering the interaction of lattice vibrations (phonons) and the mobile species. In…

Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy and ultra-dense switching devices. Due to the small energy difference between its semimetallic and semiconducting crystal phases,…

We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under thermal equilibrium. Oxygen vacancy formation acting as a shallow, double-electronic donor is…

Olivine-type LiFePO$_{4}$ is widely considered as a candidate for Li-ion battery electrodes, yet its applicability in the pristine state is limited due to poor ionic and electronic conduction. Doping can be employed to enhance the…

We investigate transport in phosphorus-doped buried-channel metal-oxide-semiconductor field-effect transistors at temperatures between 10 and 295 K. In a range of doping concentration between around 2.1 and 8.7 x 1017 cm-3, we find that a…

The complex conductivity at the (Verwey) metal-insulator transition in Fe_3O_4 has been investigated at THz and infrared frequencies. In the insulating state, both the dynamic conductivity and the dielectric constant reveal a power-law…

First-principles band structure investigations of the electronic, optical and magnetic properties of Mo-doped In$_2$O$_3$ reveal the vital role of magnetic interactions in determining both the electrical conductivity and the Burstein-Moss…

We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at…