Related papers: Boron doping in gallium oxide from first principle…

In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…

Samples of La0.7Ca0.3Mn1-xGaxO3 with x = 0, 0.025, 0.05 and 0.10 were prepared by standard solid-state reaction. They were first characterized chemically, including the microstructure. The magnetic properties and various transport…

We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most…

In the present work we study the effect of nitrogen (N) and fluorine (F) doping in the electronic properties of ZrO$_2$ by using \emph{ab initio} electronic structure calculations. Our calculations show the importance of on-site Coulomb…

Systematical doping studies have been carried out to search for the possible superconductivity in the transition metal doped Zr$_5$Ge$_3$ system. Superconductivity up to 5.7K is discovered in the Ru-doped Zr$_5$Ge$_{2.5}$Ru$_{0.5}$ sample.…

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…

Black phosphorus nitrogen (BP-N) is an attractive high-energy-density material. However, high-pressure synthesized BP-N will decompose at low-pressure and cannot be quenched to ambient conditions. Finding a method to stabilize it at 0 GPa…

Diamond, a wide band-gap semiconductor, can be engineered to exhibit superconductivity when doped heavily with boron. The phenomena has been demonstrated in samples grown by chemical vapour deposition where the boron concentration exceeds…

Topological insulators possess a non-conductive bulk and present surface states, henceforth, they are electrically conductive along their boundaries. Bismuth selenide ($Bi_2Se_3$) is one of the most promising topological insulators.…

High-pressure phase of boron oxide, orthorhombic \b{eta}-B2O3, has been studied in situ by synchrotron X-ray diffraction to 22 GPa and Raman scattering to 46 GPa at room temperature. The bulk modulus of \b{eta}-B2O3 has been found to be…

In the last few years many detector technologies for thermal neutron detection have been developed in order to face the shortage of 3He, which is now much less available and more expensive. Moreover the 3He-based detectors can not fulfil…

Noble element detectors using argon or xenon as the detection medium are widely used in the searches for rare neutrino and dark matter interactions. Xenon doping in liquid argon can preserve attractive properties of an argon target while…

We report on the first experiment dedicated to the study of nuclear reactions on dopants in a cryogenic capsule at the National Ignition Facility (NIF). This was accomplished using bromine doping in the inner layers of the CH ablator of a…

The ultimate surface exposure provided by graphene monolayer makes it the ideal sensor platform but also exposes its intrinsic properties to any environmental perturbations. In this work, we demonstrate that the charge carrier density of…

Semiconductor materials that can be doped both n-type and p-type are desirable for diode-based applications and transistor technology. Copper nitride (Cu3N) is a metastable semiconductor with a solar-relevant bandgap that has been reported…

We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…

N type conductivity of \b{eta}-Ga2O3 grown from the melt is typically achieved using Sn and Si. In this paper, we experimentally and computationally investigate Hf doping of \b{eta}-Ga2O3 single crystals using UV-Vis-NIR absorption and Hall…

Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…

We study the electronic structure of the recently discovered diluted magnetic semiconductor Ga$_{1-x}$Cr$_{x}$N ($x$ = 0.01-0.10). A systematic study of the changes in the $occupied$ and $unoccupied$ ligand (N) partial density of states…

A combined experimental and theoretical study of doping individual Fe atoms into Bi2Se3 is presented. It is shown through a scanning tunneling microscopy study that single Fe atoms initially located at hollow sites on top of the surface…