Related papers: Dopant levels in large nanocrystals using stochast…
To better understand the thermochemical kinetics and mechanism of a specific chemical reaction, an accurate estimation of barrier heights (forward and reverse) and reaction energy are vital. Due to the large size of reactants and transition…
We have studied the superconducting phase diagram of \NaH\space as a function of electronic doping, characterizing our samples both in terms of Na content $x$ and the Co valence state. Our findings are consistent with a recent report that…
Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multi-doping of hydrogenated Si clusters in order to achieve high spin states beyond the septet limit of a single-atom…
A plasmonic nanostructure conceived with periodic layers of a doped semiconductor and passive semiconductor is shown to generate spontaneously surface plasmon polaritons thanks to its periodic nature. The nanostructure is demonstrated to…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
The effect of applying an external electric field on doping-induced spin-orbit splitting of the lowest conduction-band states in a bismuth-doped zinc oxide nanowire is studied by performing electronic structure calculations within the…
Recent experiments on Mn-doped ZnS nanocrystals have shown unusual magnetization properties. We describe a nearest-neighbor Heisenberg exchange model for calculating the magnetization ratios of these antiferromagnetically doped crystals, in…
Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…
In most of the realistic ab initio and model calculations which have appeared on the emission of light from Si nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate…
Comparison of recent experimental STM data with single-impurity and many-impurity Bogoliubov-de Gennes calculations strongly suggests that random out-of-plane dopant atoms in cuprates modulate the pair interaction locally. This type of…
Electron conduction through bare metal oxide nanocrystal (NC) films is hindered by surface depletion regions resulting from the presence of surface states. We control the radial dopant distribution in tin-doped indium oxide (ITO) NCs as a…
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…
Metal-halide perovskite nanocrystals have demonstrated excellent optoelectronic properties for light-emitting applications. Isovalent doping with various metals (M2+) can be used to tailor and enhance their light emission. Although crucial…
Robust control over the carrier type is fundamental for the fabrication of nanocrystal-based optoelectronic devices, such as the p-n homojunction, but effective incorporation of impurities in semiconductor nanocrystals and its…
We have studied flux-pinning effects of MgB$_2$ superconductor by doping (Fe, Ti) particles of which radius is 163 nm on average. 5 wt.\% (Fe, Ti) doped MgB$_2$ among the specimens showed the best field dependence of magnetization and 25…
Nanostructured rare-earth-ion doped materials are increasingly being investigated for on-chip implementations of quantum information processing protocols as well as commercial applications such as fluorescent lighting. However, achieving…
We report on the investigation of vibrational and electronic properties of the Pb doped dichalcogenide PbxTaSe2 using Raman scattering experiments. We observe a marked variation of the main vibrational modes with Pb concentration x. The…
Nanocrystals based on metal-halide perovskites offer a promising material platform for highly efficient lighting. Using transient optical spectroscopy, we study excitation recombination dynamics in manganese-doped CsPb(Cl,Br)3 perovskite…
We theoretically investigated the electronic, electrochemical and magnetic properties of Sb doped $Na_xCoO_2$ ($x = 1, 0.75$ and $0.50$). $Sb_{Co}$ dopants adopt +5 oxidation state in $Na_xCoO_2$ host lattice for all Na concentrations…
We demonstrate the controlled incorporation of P dopant atoms in Si (001) presenting a new path toward the creation of atomic-scale electronic devices. We present a detailed study of the interaction of PH3 with Si (001) and show that it is…