Related papers: Zn vacancy-donor impurity complexes in ZnO
The stable charge states of vacancies in the solar cell absorber material Cu2ZnSnS4 are investigated using Kohn-Sham (KS) defect-induced single particle levels analysis by concerning the screened Coulomb hybrid functional. We found out that…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
The issue of the quantitative analysis of time-resolved photoluminescence experiments is addressed by developing and describing two approaches for determination of unimolecular lifetime, bimolecular recombination coefficient, and…
Oxygen is the most common unintentional impurity found in GaN. We study the interaction between substitutional oxygen (ON) and the gallium vacancy (VGa) to form a point defect complex in GaN. The formation energy of the gallium vacancy is…
Zn in GaN forms an efficient radiative center and acts as a deep acceptor which can make the crystal insulating. Four different Zn-related centers have been by now identified, leading to light emission in the range between 1.8 eV and 2.9…
We report the synthesis, physical properties and electrochemical performance of Zn substituted Na$_{0.44}$Mn$_{1-x}$Zn$_x$O$_2$ ($x=$ 0 -- 0.02) nanostructures as cathode in Na-ion batteries for energy storage applications. These samples…
Zn0.96Mn0.04O samples were synthesized by solid state reaction technique to explore their magnetic behavior. Structural, morphological and magnetic properties of the samples have been found to be modified by 50 MeV Li+3 ion beam…
In recent times, two dimensional (2D) ZnO has attracted a great attention in the field of nano-research due to its extraordinary electronic, thermal and optical properties. In this paper, we have explored the effects of halogen impurity…
We propose a new model for impurity center formed by a cathion substitute for Cu, like Zn, in CuO_{2} planes. Its main effect on superconducting electrons is due to the non-zero exchange field on O sites, neighbors to the (non-magnetic)…
The effect of non-magnetic Zn impurity on superconductivity in electron-type pnictide superconductor LaFe$_{0.925-y}$Co$_{0.075}$Zn$_y$AsO is studied systematically. The optimally doped LaFe$_{0.925}$Co$_{0.075}$AsO without Zn impurity…
Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the…
Defects in crystals are leading candidates for photon-based quantum technologies, but progress in developing practical devices critically depends on improving defect optical and spin properties. Motivated by this need, we study a new defect…
The effect of Mg-substitution on the crystal structure of wurtzite ZnO is presented based on synchrotron X-ray diffraction studies of polycrystalline Zn1-xMgxO (0 <= x <= 0.15). Increase in Mg concentration results in pronounced c-axis…
A study of the mobility of n-doped wurtzite and zincblende ZnS is reported. We have determined nonequilibrium thermodynamic state of the ZnS, driven far away from equilibrium by a strong electric field, in the steady state. The dependence…
Mobility of band carriers scattered on donors, partially ionized, partially neutral, is considered in general and calculated for crystals belonging to AIII-BV group. As neutral impurity we have constructed the hydrogen-like model. It is…
By means of first-principles calculations within the density functional theory, we study the structural and optical properties of codoped ZnO nanowires and compare them with those of the bulk and film. It is disclosed that the low…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substituted materials such as Zn0.5Mg0.5O. Here, we seek to…
Shifting the Fermi energy in solids by doping, defect formation or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations.…
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…