Charge-induced spin polarization in nonmagnetic organic molecule Alq(3)
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 6, 060413- p.Article in journal (Refereed) Published
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 nonmagnetic Alq3 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 lowest unoccupied molecular orbital together with ferromagnetic coupling of the spins on the quinoline rings.
Place, publisher, year, edition, pages
2010. Vol. 82, no 6, 060413- p.
IdentifiersURN: urn:nbn:se:uu:diva-135031DOI: 10.1103/PhysRevB.82.060413ISI: 000281405800001OAI: oai:DiVA.org:uu-135031DiVA: diva2:374327