Abstract
We present an ab initio study of carbon and nitrogen substituting oxygen in zinc oxide structure. Detailed spin-polarized total-energy calculations of the various defect and dopant at different charge states and geometries indicate a non-zero spin magnetic moment only found from the C O - 2 while N O shows no sign of localized magnetic moment. It is also revealed that C O has a tendency towards forming C 2 complexes inside the ZnO structure with very weak antiferromagnetic spin arrangement. Furthermore, it was found that oxygen vacancy and hydrogen interstitial could not induce ferromagnetism in C doped ZnO.
Original language | English |
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Pages (from-to) | 1 - 7 |
Number of pages | 7 |
Journal | Journal of Applied Physics |
Volume | 110 |
Issue number | 12 |
DOIs | |
Publication status | Published - 2011 |
Externally published | Yes |