Electronic band structure of 1D π–d hybridized narrow-gap metal–organic polymers
Federico Frezza, Frederik Schiller, Aleš Cahlík, J. Enrique Ortega, Johannes V. Barth, A. Arnau, M. Blanco-Rey, Pavel Jelı́nek, Martina Corso, Ignacio Piquero‐Zulaica
Abstract
band structure calculations showing that the observed electronic bands emanate from the efficient hybridization of Co(3d) and molecular orbitals. Our work paves the way towards a systematic search of similar 1D π-d hybridized MO chains with tunable electronic and magnetic properties defined by the transition or rare earth metal atom of choice.
Topics & Concepts
PolymerMaterials scienceMetalBand gapElectronic structureNanotechnologyPolymer scienceChemical physicsOptoelectronicsComputational chemistryChemistryMetallurgyComposite materialConducting polymers and applicationsOrganic Electronics and PhotovoltaicsLuminescence and Fluorescent Materials