Theoretical characterization of a class of orange dopants for white-light-emitting single polymers

New single-polymer white electroluminescent systems containing two individual emission species - polyfluorene as a blue host and 2,1,3-benzothiadiazole(BTD) derivative as an orange dopant - have been designed and investigated on the basis of the quantum chemical calculations. Calculations show that the change of chemical composition along the backbone in BTD-based derivative yields modifications to the electronic and optical properties. Furthermore, by introducing electron-donating groups [-CH3, -OCH3, and -NH2] on terminal N,N-disubstituted amino groups, desirable orange emission can be obtained and may be further combined with polyfluorene to form white light. Also, we estimate the reorganization energies upon cation or anion formation as one of the important parameters of mobility with the charge hopping model to determine whether the molecular structural changes may improve the hole/electron transport. The electrostatic surface potentials are finally taken into account to evaluate stability. (C) 2012 Elsevier B.V. All rights reserved.