相关论文: Zn vacancy-donor impurity complexes in ZnO

We present a theoretical study of vibrational and vibronic properties of a point defect in the dilute limit by means of first-principles density functional theory calculations. As an exemplar we choose the negatively charged…

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…

The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…

The charge transport properties of zero-temperature multi-orbital quantum dot systems with one dot coupled to leads and the other dots coupled only capacitatively are studied within density functional theory. It is shown that the setup is…

Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…

We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TM) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard…

Understanding the luminescence of GaN doped with erbium (Er) requires a detailed knowledge of the interaction between the rare-earth dopant and the nitride host, including intrinsic defects and other impurities that may be present in the…

The photophysics and charge state dynamics of the nitrogen vacancy (NV) center in diamond has been extensively investigated but is still not fully understood. In contrast to previous work, we find that NV$^{0}$ converts to NV$^{-}$ under…

ZnO-based photocatalysts are widely investigated photocatalytic materials for pollutant degradation due to their low cost, abundance, and eco-friendly characteristics. However, the effectiveness of its photocatalytic properties is limited…

In this work, a reversible control over the visible luminescence of phosphor ZnO is achieved by the application of a few volts (<5V) to nanostructured ZnO film sandwiched between ITO and LiClO4/PEO solid electrolyte. Since ZnO is a good…

A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method. The Zn and Ge interstitials are both found to strongly prefer the…

We report theoretical and experimental studies of the effect of Zn-impurity in Fe-based superconductors. Zn-impurity is expected to severely suppress sign reversed s$_\pm$ wave pairing. The experimentally observed suppression of T$_c$ under…

We have performed a depth-profile analysis of an all-oxide p-n junction diode n-ZnO/p-NiO using photoemission spectroscopy combined with Ar-ion sputtering. Systematic core-level shifts were observed during the gradual removal of the ZnO…

Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…

We investigate nonlinear optical absorption in diamond crystals containing high densities of nitrogen vacancy (NV) centers using open-aperture Z-scan measurements with 230 fs laser pulses at 1032 nm, within the transparency window of…

Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…

The thermodynamic properties of the Zr-Nb alloy are investigated at temperatures below 890 K with ab initio calculations. The solution energies of the bcc Nb-rich and hcp Zr-rich solid solutions obtained within the framework of density…

We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…

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 created dense ensembles of negatively charged nitrogen-vacancy (NV-) centers in diamond by neutron and electron irradiation for applications in hybrid quantum systems and magnetometry. We characterize fluorescence intensity, optical and…