相关论文: Understanding H-defect complexes in ZnO
Unstable zone-boundary phonon modes drive atomic displacements linked to a rich array of properties. Yet, the electronic origin of the instability remains to be clearly explained. Here, we propose that bonding interaction between Bloch…
Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
Magnetic 3d-ions doped into wide-gap oxides show signatures of room temperature ferromagnetism, although their concentration is two orders of magnitude smaller than that in conventional magnets. The prototype of these exceptional materials…
Irradiation of graphene on SiO2 by 500 eV Ne and He ions creates defects that cause intervalley scattering as evident from a significant Raman D band intensity. The defect scattering gives a conductivity proportional to charge carrier…
Optical properties of ZnO nanoparticles prepared from a simple chemical method using sodium zincate bath show strong white light emission. X-ray absorption fine structure studies reveal a completely different local environment around Zn in…
The outstanding properties of high-purity germanium (HPGe) detectors, such as excellent energy resolution, high energy sensitivity, and a low background-to-signal ratio, make them essential and ideal candidates for detecting particle…
We have investigated the electrical conduction processes in as-grown and thermally cycled ZnO single crystal as well as as-grown ZnO polycrystalline films over the wide temperature range 20--500 K. In the case of ZnO single crystal between…
Anatase TiO2 is an indirect band-gap material with large degree of sub-stoichiometry, selective excitation of its native defect reveals polychromatic emission in blue, green and red spectral regions due to self trapped excitons and…
Charge transport in organic semiconductors is notoriously extremely sensitive to the presence of disorder, both internal and external (i.e. related to the interactions with the dielectric layer), especially for n-type materials. Internal…
Currently explored rechargeable aqueous zinc-ion battery (RAZIB) cathode materials, such as $\alpha$-MnO$_{2}$, suffer from severe capacity fade when cycling at rates appropriate for grid-scale operation. Mn dissolution has been previously…
The properties of neutral defects in SrTiO3 are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field splittings affecting the SrTiO3 band structure, and the…
We study the possibility of d0 ferromagnetism in the compound MgO doped with nitrogen (N). The Haldane-Anderson impurity model is formulated within the tight-binding approximation for determining the host band-structure and the…
The attachment of semiconducting nanoparticles to carbon nanotubes is one of the most challenging subjects in nanotechnology. Successful high coverage attachment and control over the charge transfer mechanism and photo-current generation…
Oxide heterostructures are versatile platforms with which to research and create novel functional nanostructures. We successfully develop one-dimensional (1D) quantum-wire devices using quantum point contacts on MgZnO/ZnO heterostructures…
Transparent conducting oxides (TCOs) play an essential role in modern optoelectronic devices through their combination of electrical conductivity and optical transparency. We review recent progress in our understanding of multi-component…
In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce…
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…
Alloying of In/Zn oxides with various X atoms stabilizes the IXZO structures but generates electron traps in the compounds, degrading the electron mobility. To assess whether the latter is linked to the oxygen affinity or the ionic radius,…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…