相关论文: Dopant levels in large nanocrystals using stochast…

Doping of semiconductors by impurity atoms enabled their widespread technological application in micro and opto-electronics. For colloidal semiconductor nanocrystals, an emerging family of materials where size, composition and shape-control…

The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the…

We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…

Single atom manipulation within doped correlated electron systems would be highly beneficial to disentangle the influence of dopants, structural defects and crystallographic characteristics on their local electronic states. Unfortunately,…

Tuning of the electronic properties of pre-synthesized colloidal semiconductor nanocrystals (NCs) by doping plays a key role in the prospect of implementing them in printed electronics devices such as transistors, and photodetectors. While…

In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA functional was used instead of…

Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated…

The cuprate material BSCCO-2212 is believed to be doped by a combination of cation switching and excess oxygen. The interstitial oxygen dopants are of particular interest because scanning tunnelling microscopy (STM) experiments have shown…

We analyze enhancements in the magnitude of the self-energy for electrons far away from the Fermi surface in doped Mott insulators using the dynamical cluster approximation to the Hubbard model. For large onsite repulsion, U, and hole…

Using simulations we explore the behaviour of two-dimensional colloidal (poly)crystals doped with active particles. We show that these active dopants can provide an elegant new route to removing grain boundaries in polycrystals.…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

We have used density functional theory to study the energetics and electronic structure of aluminium dopants in crystalline silicon. We present data regarding the atomic and electronic structure and properties of pairs of substitutional…

Local fluctuations in the distribution of dopant atoms are a suspected cause of nanoscale electronic disorder or phase separation observed within the pnictide superconductors. Atom probe tomography results present the first direct…

Controlling dopant transport with high spatial precision is crucial for improving the semiconductor functionality, reliability, and scalability. Although prior models of noise-assisted diffusion have been largely confined to idealized one…

We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…

Recently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormous current technical application to organic optoelectronics,…

The kinetics of intrinsic and dopant-enhanced solid phase epitaxy (SPE) are stud- ied in buried amorphous Si (a-Si) layers in which SPE is not retarded by H. As, P, B and Al profiles were formed by multiple energy ion implantation over a…

We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…

Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid functionals, MC-srDFT has lacked theoretically grounded…