Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentration

Abstract

We report periodic B3LYP6-31G(**) density functional theory calculations on Li-doped polythiophene at various dopant concentrations using (SC(4)H(2))(m)Li(2) unit cells for m=2, 6, and 10. Uniform doping by Li atoms and by pairs of Li atoms on adjacent thiophene rings are considered with the primary aim of comparing polaron versus bipolaron properties. Properties examined include geometries, charge distributions, polaron/bipolaron formation energies, dopant binding energies, band structures, and densities of states.