Abstract
To search for stable structural units of low dimensional dilute magnetic semiconductor materials, Cr-doped and C/N co-doped Zn12Se12 clusters were investigated with first principle all electron calculations. In geometry-optimized Cr2Zn10Se12 nanoclusters, two Cr atoms substituted the nearest Zn atom sites in the rhombus part. Energy analysis indicated that the ground state of Cr2Zn10Se12 nanoclusters tends to be a weak ferromagnetic coupling state originating from the electron hybridization of the Cr-3d, Cr-4s and Se-4p orbitals. In C/N co-doped Cr2Zn10CSe11/Cr2Zn10NSe11 nanoclusters, the C/N atoms prefer to occupy the Se atom sites to form Cr-C-Cr/Cr-N-Cr bonding. The ground state tends to be a slightly stronger ferromagnetic coupling state, with Cr-3d and C/N-2p orbitals being the main contributors to the magnetism of the nanoclusters. With the introduction of C/N co-doped atoms, the strong electron hybridization among C/N-2p, Cr-3d and Cr-4s orbitals contributed to the enhanced stability of ferromagnetic ground state. For all the Cr2Zn10Se12 and C/N co-doped Cr2Zn10CSe11/Cr2Zn10NSe11 nanoclusters, hole-mediated ferromagnetic coupling between Cr atoms was found to improve the ferromagnetic stability, which may provide some guidance for the exploration of new materials.
Published Version
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