Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals

Details Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals

2006-09-16

arxiv.org/abs/cond-mat/0609405v1

Phys. Rev. B. 77, 035133 (2008).

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 7 figures embedded

Scientific paper

10.1103/PhysRevB.77.035133

We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic structure of these molecular crystals. Pristine CuPc is found to be an insulator with local magnetic moments and a Pc-derived valence band with a width of 0.32 eV. In the intercalated compound $\rm K_2CuPc$ the additional electrons that are introduced by potassium are fully transferred to the $e_g$ states of the Pc-ring. A molecular low spin state results, preserving, however, the local magnetic moment on the copper ions. The degeneracy of the $e_g$ levels is split by a crystal field that quenches the orbital degeneracy and gives rise to a band splitting of 110 meV. Molecular electronic Coulomb interactions enhance this splitting in $\rm K_2CuPc$ to a charge gap of 1.4 eV. The bandwidth of the conduction band is 0.56 eV, which is surprisingly large for a molecular solid. This is line with the experimentally observation that the system with additional potassium doping, $\rm K_{2.75}{CuPc}$, is a metal as the unusually large bandwidth combined with the substantial carrier concentration acts against localization and polaron formation, while strongly promoting the delocalization of the charge carriers.

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