Abstract
Electrical injection in organic semiconductors is a key prerequisite for the realization of organic spintronics. Using density-functional theory calculations we report the effect of electron transfer into the organic molecule . Our first-principles simulations show that electron injection spontaneously spin-polarizes nonmagnetic with a magnetic moment linearly increasing with induced charge. An asymmetry of the Al-N bond lengths leads to an asymmetric distribution of injected charge over the molecule. The spin polarization arises from a filling of dominantly the nitrogen orbitals in the molecule’s lowest unoccupied molecular orbital together with ferromagnetic coupling of the spins on the quinoline rings.
- Received 15 July 2010
DOI:https://doi.org/10.1103/PhysRevB.82.060413
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