相关论文: Understanding H-defect complexes in ZnO
Oxide heterostructures provide versatile platforms for manipulating electronic and ionic conductive states. In this study, we demonstrate a remarkable billion-fold enhancement in room-temperature ionic conductivity within h-RMnO3/YSZ…
ZnO is a promising candidate as an environment friendly thermoelectric (TE) material. However, the poor TE figure of merit (zT) needs to be addressed to achieve significant TE efficiency for commercial applications. Here we demonstrate that…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
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…
Energy density limitations of layered oxides with different Ni contents, i.e., of the conventional cathode materials in Li-ion batteries, are investigated across the first discharge cycle using advanced spectroscopy and state-of-the-art…
The intermetallic compound ZnSb is an interesting thermoelectric material, largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multi-temperature single crystal…
Narrow optical resonances of atoms or molecules have immense significance in various precision measurements, such as testing fundamental physics and the generation of primary frequency standards. In these studies, accurate transition…
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…
Nickel oxide is a versatile p-type semiconducting oxide with many applications in opto-electronic devices, but high doping concentrations are often required to achieve necessary electrical conductivity. In contrast to many other transparent…
The electron transport properties of ZnO nano-wires coupled by two aluminium electrodes were studied by {\it ab initio} method based on non-equilibrium Green's function approach and density functional theory. A clearly rectifying…
We report on the structural and magnetic characterization of Co0.1Zn0.9O and Mn0.1Zn0.9O nanopowders obtained by a soft chemistry route. We show that those samples fired at low temperatures display a ferromagnetic interaction that can not…
Native defects in semiconductors play an important role in their optoelectronic properties. Nickel oxide (NiO) is one of the few wide-gap p-type oxide semiconductors and its conductivity is believed to be controlled primarily by Ni-vacancy…
The origin of room temperature (RT) ferromagneticlike behavior in ZnO-based diluted magnetic semiconductors is still an unclear topic. The present work concentrates on the appearance of RT magnetic moments in just mixed ZnO/Co3O4 mixtures…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…
Investigating the causes of the nonlinear behavior of a gaseous conductor we identified the presence of two states of the complex space charge configuration self-assembled in front of the anode. These states correspond to two levels of…
Building up a solid-state material from quantum dots (QD), which are often referred to as artificial atoms, offers the potential to create new materials with unprecedented macroscopic properties. The investigation of the electronic…
Transparent and conductive ZnO:Ga thin films are prepared by laser molecular-beam epitaxy. Their electron properties were investigated by the temperature-dependent Hall-effect technique. The 300-K carrier concentration and mobility were…
Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…
First principles calculations of the O surfaces of Co-ZnO show that substitutional Co ions develop large magnetic moments which long-range coupling depends on their mutual distance. The local spin polarization induced at the O atoms is…
We analyze the vibrational properties of diamondoid compounds via Raman spectroscopy. The compounds are interconnected with carbon-carbon single bonds that exhibit exceptionally large bond lengths up to 1.71 A. Attractive dispersion…