Theoretical investigation on the magnetic properties of Cr2Zn10Se12 and C/N co-doped Cr2Zn10CSe11/Cr2Zn10NSe11 nanoclusters

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.

Automated summary

By using first principle calculations, Cr-doped and C/N co-doped Zn12Se12 clusters were investigated, revealing their stable structures and magnetic properties, which could provide new insights for the exploration of new materials.