Related papers: Strain engineering of doped hydrogen passivated si…
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…
Polyyne, a sp1-hybridized linear allotrope of carbon, has a tunable quasiparticle energy gap, which depends on the terminated chemical ending groups as well as the chain length. Previously, nitrogen doping was utilized to tailor the…
We review recent density-matrix renormalization group (DMRG) studies of lightly doped quantum spin liquids (QSLs) on the kagome lattice. While a number of distinct conducting phases, including high-temperature superconductivity, have been…
As one of the most abundant interstitial elements, nitrogen (N) is effective in improving yield strength of metallic materials, due to interstitial solid solution strengthening. Doping N can substantially enhance the yield strength but…
Electron interactions are pivotal for defining the electronic structure of quantum materials. In particular, the strong electron Coulomb repulsion is considered the keystone for describing the emergence of exotic and/or ordered phases of…
Semiconducting single-walled carbon nanotubes (SWCNTs) are a promising thermoelectric material with high power factors after chemical p- or n-doping. Understanding the impact of dopant counterions on charge transport and thermoelectric…
Electronic structure calculations indicate that the Sr2FeSbO6 double perovskite has a flat-band set just above the Fermi level that includes contributions from ordinary sub-bands with weak kinetic electron hopping plus a flat sub-band that…
We study the inhomogeneity of the electronic pairing gap observed by STM near the surface of Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+\delta}$ to be correlated with interstitial O defects. We treat the problem in a slave boson mean field theory of a…
I present a systematic study of self-assembled InAs/InP and InAs/GaAs quantum dots single particle and many body properties as a function of quantum dot-surrounding matrix valence band offset. I use an atomistic, empirical tight-binding…
We consider the energetics of a superconducting double dot, comprising two superconducting islands coupled in series via a Josephson junction. The periodicity of the stability diagram is governed by the competition between the charging…
The cuprate high-temperature superconductors are known to host a wide array of effects due to interactions and disorder. In this work, we look at some of the consequences of these effects which can be visualized by scanning tunneling…
Donor spin states in silicon are a promising candidate for quantum information processing. One possible donor spin readout mechanism is the bound exciton transition that can be excited optically and creates an electrical signal when it…
It is widely recognised that the effect of doping into a Mott insulator is complicated and unpredictable, as can be seen by examining the Hall coefficient in high $T_{\rm c}$ cuprates. The doping effect, including the electron-hole doping…
Electron-hole hybridization in InAs/GaSb double quantum well structures leads to the formation of a mini band gap. We experimentally and theoretically studied the impact of strain on the transport properties of this material system. Thinned…
Elastic strain distributions in SiGe heterostructures with quantum dots have been simulated with the use of the finite element method. The effect of a non-uniform germanium distribution in the nanoislands on the spatial dependence and the…
A family of titanium oxypnictide materials BaTi2Pn2O (Pn = pnictogen) becomes superconducting when a charge and/or spin density wave is suppressed. With hole doping, isovalent doping and pressure, a whole range of tuning parameters is…
In amorphous materials, acceptor and donor impurities rarely dope the system (shift the Fermi level). We find out why in a-Si:H. We report simulations on B and P doping of a-Si:H and a-Si. We analyze the Electronic Density of States (EDOS)…
Doping plays a key role in functionalizing semiconductor devices, yet traditional chemical approaches relying on foreign-atom incorporation suffer from doping-asymmetry, pronounced lattice disorder and constrained spatial resolution. Here,…
Elastic strain changes the energies of the conduction band in a semiconductor, which will affect transport through a semiconductor nanostructure. We show that the typical strains in a semiconductor nanostructure from metal gates are large…
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the…