(Color online) Structure of ZnO NS, the pink (big) ball stands for the Zn atom and the blue (small) one is the O atom. (a) Top view of the configuration. (b) Side view of configuration without relaxed. (c) Side view of configuration after relaxed. (d) The total DOS of ZnO NS. (e) The partial DOS of O and Zn atoms.
(Color online) (a) Structure employed to define various configurations of C-doped ZnO NS. The positions of oxygen substituted by carbon are denoted by 0-8. (b) The spin-density distribution of only one-C-doped (substituted in 0 position) system in FM state. The pink (big), green (medium), and blue (small) balls represent Zn, C, and O atoms, respectively.
(Color online) DOS of ZnO NS with single C substitution for O: Total DOS (a); partial DOS for C 2p (b), nearest neighboring Zn 3d (c), second nearest neighboring O 2p (d).
(Color online) The isosurface plots of spin density (the iso-value is 0.001 e/A3) of two C-doped system are shown in (a) AFM state of configuration I, (b) FM state of configuration V, and (c) FM state of configuration VIII.
Formation energies (in eV) of Zn15O14C and Zn14O15C under O-rich and Zn-rich growth conditions.
The calculated result for all the configurations of Zn15O13C2 NSs. The relative energy Δε is the total energy of the Zn15O13C2 NSs with respect to the ground state of configurations I (0,1). ΔE is the FM stabilization energy between the AFM and FM states for each configuration. The optimized C-C distance is dC-C. M n is the total magnetic moment.
Article metrics loading...
Full text loading...