Structural and electronic transitions in potassium doped pentacene
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, Vol. 73, no 18Article in journal (Refereed) Published
We calculate the ground state geometrical structure of potassium-intercalated pentacene lattices using molecular mechanics and the density-functional theory. Both methods result in a structural phase transition in going from the pristine form to the intercalated state with one potassium ion per pentacene molecule. The phase transition is characterized by a sliding of adjacent pentacene molecules relative to each other. The electronic properties of this phase is studied with the density-functional theory. As a result of the geometrical changes, the - overlap in the direction perpendicular to the molecular planes of the layered pristine pentacene structure increases substantially and many of the electronic bands show strong dispersion in this direction. The Fermi energy of the doped phase appears in the middle of the conduction band where the density of states is maximum. The bandwidth of the conduction band is 0.7 eV.
Place, publisher, year, edition, pages
2006. Vol. 73, no 18
potassium, organic semiconductors, density functional theory, solid-state phase transformations, conduction bands, Fermi level, electronic density of states, ground states
IdentifiersURN: urn:nbn:se:liu:diva-14063DOI: 10.1103/PhysRevB.73.184114OAI: oai:DiVA.org:liu-14063DiVA: diva2:22555