相关论文: Hydrogen in Ag-doped ZnO: theoretical calculations

Efficiency of ZnO doping with Ag and N shallow acceptors, which substitute respectively cations and anions, was investigated. First principles calculations indicate a strong tendency towards formation of nearest neighbor Ag-N pairs and…

Silver-doped ZnO nanoparticles were successfully fabricated at $400\,^{\circ}\mathrm{C}$ via a simple and rapid method based on short time solid state milling and calcination of precursor powders. The effect of Ag dilute doping on the…

First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…

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…

First principles calculations based on density functional theory (DFT) are performed to study the electronic properties of Mg acceptors in AlN at the presence of oxygen. It is found that Mg and O tend to form complexes like Mg-O, Mg$_2$-O,…

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…

The structural, electronic, and vibrational thermodynamic properties of the (ZnO)$_n$ (n=2-16) clusters are studied using density functional - full potential computations. The results show, small clusters up to $n=9$ stabilize in the 2D…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…

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…

From state-of-the-art density-functional calculations using hybrid functionals we show that, persistent $n$-type conductivity in ZnO is due to defect complexes formed between H with intrinsic and extrinsic defects. H exhibits cationic,…

The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…

Hydrogenation of nitrogen (N) doped GaAs allows for reversible tuning of the bandgap and the creation of site controlled quantum dots through the manipulation of N-nH complexes, N-nH complexes, wherein a nitrogen atom is surrounded by n…

This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…

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…

First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…

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…

Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy ($V_{\text{Zn}}$) complexed with common donor impurities in ZnO are reported. Complexing $V_{\text{Zn}}$ with…

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…

During many of its applications (especially as a catalyst support material), MoO3 acts as a medium for hydrogen storage via hydrogen spillover (H atom donation from proton and electron sources to a support), for which the energetics of H…

Hybrid functional calculations reveal the Zn-O divacancy in ZnO, consisting of adjacent Zn and O vacancies, as an electrically active defect exhibiting charge states ranging from $2+$ to $2-$ within the band gap. Notably, the divacancy…