相关论文: Understanding H-defect complexes in ZnO

Using a first principles approach combined with analysis of heuristic tight-binding models, we examine the connectivity dependence of two forms of quantum interference in single molecules. Based on general arguments, Fano resonances are…

This work presents theoretical calculations of infrared spectra of nitrogen (N)-containing polycyclic aromatic hydrocarbon (PAH) molecules with incorporation of N, NH and NH$_2$ using density functional theory (DFT). The properties of their…

Hydrogen exhibits qualitatively different charge states depending on the host material, as nicely explained by the state-of-the-art impurity-state calculation. Motivated by a recent experiment [Nature 546, 124 (2017)], we show that the…

Within the subgap of amorphous oxide semiconductors like amorphous indium gallium zinc oxide (a-IGZO) are donor-like and acceptor-like states that control the operational physics of optically transparent thin-film transistors (TFTs).…

Mn-doped ZnO was synthesized using a co-precipitation technique. X-ray diffraction (XRD) measurements and photoluminescence (PL) spectra show that Mn ions are doped into the lattice positions of ZnO. The modes at 202, 330, and 437 cm-1 in…

We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…

Using first-principles electronic structure calculations we identify the anion vacancies in II-VI and chalcopyrite Cu-III-VI2 semiconductors as a class of intrinsic defects that can exhibit metastable behavior. Specifically, we predict…

Zinc oxide (ZnO) epitaxial thin films grown on c-sapphire substrates by pulsed laser deposition were investigated using angle and polarization-resolved photoluminescence spectroscopy. Side-emission spectra differed significantly from…

Nonlinear effects are omnipresent in thin films of ion conducting materials showing up as a significant increase of the conductivity. For a disordered hopping model general physical mechanisms are identified giving rise to the occurrence of…

A microscopic explanation of the nature of shape coexistence in the N=90, Z=64 region is suggested, based on calculations of single particle energies through standard covariant density functional theory. It is suggested that shape…

Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…

X-ray diffraction pattern and Raman spectrum authenticate the monoclinic P21/n structure of polycrystalline Pr$_2$ZnMnO$_6$ (PZM) synthesized by the solid-state reaction technique. The X-ray photoemission spectrum suggests the existence of…

We report on nonlinear magnetotransport in a two-dimensional electron gas hosted in a MgZnO/ZnO heterostructure. Upon application of a direct current, we observe pronounced Hall field-induced resistance oscillations (HIRO) which are well…

The electric noise can be an important limitation for applications of conducting elements of size in the nanometer range. The intrinsic electrical noise of prospective materials for opto-spintronics applications like ZnO has not been…

We report interesting observations in 1.2 MeV Ar8+ ion irradiated ZnO which, to the best of our knowledge, have not been published earlier and will be useful for the scientific community engaged in research on ZnO. Irradiation with the…

The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized…

ZnO nanoparticles with Wurtzite structure were prepared by chemical methods at low temperature in aqueous solution. Nanoparticles are in the range from about 10 to 30 nm. Ferromagnetic properties were observed from 2 K to room temperature…

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…

We calculated the infrared conductivity spectrum of orbitally ordered LaMnO$_3$ in phonon frequency and overtone frequency ranges. We considered orbital exchange, Jahn-Teller electron-phonon coupling, and phonon--phonon coupling. The…