Designing of the white-light emission from a single-polymer system: Quantum theoretical study

Quantum-chemical calculations are applied to study the white-light emission from a single-polymer system with simultaneous blue (polyfluorene as a blue host) and orange (2,1,3-benzothiadiazole-based derivative as an orange dopant) emissions. Particular attention is paid to the variation in electronic and optical properties upon the structure tuning in pristine 2,1,3-benzothiadiazole-based derivative. Importantly, by the introduction of electron-donating groups on terminal N,N-disubstituted amino groups, the electronic and optical properties of designed 2,1,3-benzothiadiazole-based derivative have been tuned, making them to be potential candidates as orange dopants in white organic light-emitting devices based on polymers with polyfluorene as a blue-light-emitting host. Furthermore, designed 2,1,3-benzothiadiazole-based derivatives have a possibility to be good hole or ambipolar transport materials in organic light-emitting diodes from the charge hopping model. Finally, we find that the designed 2,1,3-benzothiadiazole-based derivative exhibit improved stability.