title: Studies on the defect structure for Cu2+ in CdSe nanocrystals.
abstract: The defect structure for Cu(2+) in CdSe nanocrystals is theoretically studied by analyzing the spin Hamiltonian parameters of this impurity center. This center is ascribed to Cu(2+) occupying the octahedral interstitial site, rather than the tetrahedral substitutional Cd(2+) site proposed by previous work. The Cu(2+) center exhibits slight tetragonal elongation distortion (characterized by the elongation parameter rho approximately 0.03) due to the Jahn-Teller effect. The theoretical spin Hamiltonian parameters and optical transition show good agreement with the experimental data. The above unusual defect structure (occupation and symmetry) for Cu(2+) in CdSe nanocrystals is discussed, as compared with the conventional trigonally distorted tetrahedral Cu(2+) centers in bulk II-VI semiconductors.
authors.affiliation: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, PR China. wushaoyi@netease.com
authors.forename: Shao-Yi
authors.initials: SY
authors.lastname: Wu
authors.forename: Hua-Ming
authors.initials: HM
authors.lastname: Zhang
authors.forename: Pei
authors.initials: P
authors.lastname: Xu
authors.forename: Shan-Xiang
authors.initials: SX
authors.lastname: Zhang
mesh_terms: D002104:Cadmium / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D003460:Crystallization; D008433:Mathematics; D008962:Models, Theoretical; D053758:Nanoparticles / Q000737:chemistry*; D012643:Selenium / Q000737:chemistry*
chemical_list: D002104:Cadmium; D003300:Copper; D012643:Selenium