Charge-induced spin polarization in non-magnetic organic molecule Alq$_{3}$

Details Charge-induced spin polarization in non-magnetic organic molecule Alq$_{3}$ Charge-induced spin polarization in non-magnetic organic molecule Alq$_{3}$

2010-08-20

arxiv.org/abs/1008.3525v2

PRB Rapid Communication 2010

Physics

Condensed Matter

Materials Science

Accepted 4 pages 4 figures

Scientific paper

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 Alq$_3$. Our first-principles simulations show that electron injection spontaneously spin-polarizes non-magnetic Alq$_3$ 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 $p_z$ orbitals in the molecule's LUMO together with ferromagnetic coupling of the spins on the quinoline rings.

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