相关论文: Understanding H-defect complexes in ZnO
ZnO films have been grown on gold (111) by electrodeposition using two different OH- sources, nitrate and peroxide, in order to obtain a comparative study between these films. The morphology, structural and optical characterization of the…
Vertically aligned ZnO nanotube arrays fabricated on an ITO substrate are found to exhibit strong persistent photoconductivity (PPC) effect and electrically driven conductance switching behavior, though the latter shows a gradual decay from…
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 report on far- and mid-infrared reflectivity of NdMnO3 from 4 K to 300K. Two main features are distinguished in the infrared spectra: active phonons in agreement with the expected for orthorhombic D2h 16-Pbnm (Z=4) space group remaining…
Understanding the structure of ZnO surface reconstructions and their resultant properties is crucial to the rational design of ZnO-containing devices ranging from optoelectronics to catalysts. Here, we are motivated by recent experimental…
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…
A density functional theory study of substitutional carbon impurities in ZnO has been performed, using both the generalized gradient approximation (GGA) and a hybrid functional (HSE06) as exchange-correlation functional. It is found that…
The first principles calculations (GGA) have been applied to study the crystallographic defects in $\alpha$-PbO in order to understand an origin of $n$- and $p$-type conductivity in otherwise undoped $\alpha$-PbO. It was found that…
We study the ferromagnetism in the compound (Zn,Mn)O within the Haldane-Anderson impurity model by using the quantum Monte Carlo technique and the tight-binding approximation for determining the host band-structure and the impurity-host…
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.…
In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…
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…
We have derived the effective low energy Hamiltonian for Zn or Ni substituted high-T_c cuprates from microscopic three-band models consisting of the most relevant Cu or impurity 3d and O 2p orbitals. We find that both scattering potential…
This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn12O12 can open a band gap of 14.5 meV in graphene, increase its…
Co-doped ZnO is the prototypical dilute magnetic oxide showing many of the characteristics of ferromagnetism. The microscopic origin of the long range order however remains elusive, since the conventional mechanisms for the magnetic…
We study the Li interstitial diffusion in pristine and defective ZnO bulk by means of first-principles density functional theory (DFT) coupled with Nudged Elastic Band (NEB) calculations. We consider three types of point defects, i.e.,…
In this paper, the reported experimental data in [Sci. Rep., 2012, 2, 533] related to electrical transport properties in bulk ZnO, ZnMgO/ZnO, and ZnMgO/ZnO/ZnMgO single and double heterostructures were analyzed quantitatively and the most…