Related papers: GW electronic structure calculations of Co doped Z…
The role of intrinsic defects has been investigated to determine binding energies and the electronic structure of Gd complexes in ZnO. We use density-functional theory and the GW method to show that the presence of vacancies and…
Previous luminescence and absorption experiments in Co-doped ZnO revealed two ionization and one intrashell transition of $d(\textrm{Co}^{2+})$ electrons. Those optical properties are analyzed within the generalized gradient approximation…
The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap…
In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
P mono-doped and (P, N) co-doped ZnO are investigated by the first-principles calculations. It is found that substitutive P defect forms a deep acceptor level at O site (PO) and it behaves as a donor at Zn site (PZn), while interstitial P…
Experimental studies of Zn1-xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p- or n-type doping of Zn1-xCoxO can change its magnetic state. Bulk Zn1-xCoxO with a low…
ZnO is co-doped with Na+ and Si4+ in the ratio 2:1. The ratio was intentionally chosen so that net valence state of dopant theoretically matches that of host. This is to avoid dependence in the amount of oxygen vacancies/interstitials…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
Electronic structure and band characteristics for zinc monochalcogenides with zinc-blende- and wurtzite-type structures are studied by first-principles density-functional-theory calculations with different approximations. It is shown that…
First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the…
Soft x-ray emission and absorption spectroscopy of the O K-edge are employed to investigate the electronic structure of wurtzite ZnO(0001). A quasiparticle band structure calculated within the GW approximation agrees well with the data,…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
We present a first-principles computational study of non-polar ZnO (10$\bar{1}$0) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to…
We present a comprehensive study on the structure and optical properties of Mn-and Co-doped ZnO samples prepared via solid-state reaction method with different dopant concentrations and atmospheres. The samples were structural and…
In the present work we study the effect of nitrogen (N) and fluorine (F) doping in the electronic properties of ZrO$_2$ by using \emph{ab initio} electronic structure calculations. Our calculations show the importance of on-site Coulomb…
By studying Fe-doped ZnO pellets and thin films with various x-ray spectroscopic techniques, and complementing this with density functional theory calculations, we find that Fe-doping in bulk ZnO induces isovalent (and isostructural) cation…
Identification of complex defect has been a long-sought-after physics problem for controlling the defect population and engineering the useful properties in wide bandgap oxide semiconductors. Here we report a systematic study of (GaZn-VZn)-…
Several experimental studies have referred to the grain boundary (GB) defect as the origin of the ferromagnetism in ZnO. However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and…