Defects and Diffusion in Semiconductors XIII

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Authors: Dipti Vaya, Abhilasha Jain, Savitri Lodha, V. K. Sharma, Suresh C. Ameta
Abstract: In the present investigation the photocatalytic activity of zinc sulphide has been enhanced using KCl in different molar ratios. The progress of the reaction was monitored spectrophotometrically. The effect of various parameters like pH, concentration of dye, amount of semiconductor, light intensity etc. upon the rate of photocatalytic bleaching of eosin Y has been observed. The molar ratio of KCl: ZnS = 0.25 was found to be a most efficient mixture for bleaching of eosin Y. A tentative mechanism for the photocatalytic bleaching of the dye has also been proposed.
Authors: M. Ragam, N. Sankar, K. Ramachandran
Abstract: Defect modes in ZnS:Mn and CdS:Mn nanoparticles are investigated by means of Fourier transform infrared spectroscopy and the Raman technique for local vibrational modes (LVM), and the observed modes are explained theoretically by using a molecular model.
Authors: Li Qun Chen, Zheng Chen Qiu
Abstract: The effect of light impurities (C, N) upon the electronic structure of the [100](010) edge dislocation core in NiAl single crystals is investigated by using the Dmol and the discrete variational method within the framework of density functional theory. The impurity segregation energy, interatomic energy and charge distribution are calculated, and the effects of impurity atoms upon the dislocation motion are discussed. The energy analysis shows that both C and N atoms can stabilize the [100](010) edge dislocation core, and prefer to occupy the interstitial site in the Center-Ni dislocation core. Meanwhile, the impurity atoms can form strong bonding states with their neighboring host atoms via hybridization between the 2p orbitals of the impurity atom and the 3d4s4p orbitals of the host Ni atoms; as well as between the 2p orbitals of the impurity atom and the 3s3p orbitals of the host Al atoms. The strong interaction between impurity atom and host atoms in the dislocation core may improve the strength of NiAl single crystals.
Authors: Deepak P. Adhikary, Andy H. Wilkins
Abstract: We demonstrate that care must be taken in a finite-element discretisation of multi-phase compressible Darcy flow, otherwise constraints of non-negativity of fluid mass can become violated. Generalising a technique pioneered by Dalen, a lumped, finite-difference-inspired approximation with upstream weighting is described. This is numerically cheap, physically elegant, and the fluid mass at all nodes remains non-negative.
Authors: Zhi Hong Zhang, Shao Yi Wu, Shan Xiang Zhang
Abstract: The defect structure for Ni3+ in ZnO crystal is theoretically investigated using the perturbation formulas of the spin Hamiltonian parameters for a 3d7 ion in trigonally distorted tetrahedra. In view of the significant covalency of the system due to the high valence state of Ni3+, the ligand orbital and spin-orbit coupling contributions are taken into account in a uniform way based on the cluster approach. The impurity Ni3+ is found not to occupy the ideal Zn2+ site in ZnO but to undergo the small axial displacement of about 0.044 Ǻ away from the oxygen triangle along the C3 axis. The theoretical spin Hamiltonian parameters based on the above impurity displacement show good agreement with the experimental data. The defect structure of this impurity center is compared with that for the similar Fe3+ in ZnO.

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