Publication Type : Conference Paper
Publisher : Workshop on Surfaces, Interfaces and Functionalization Processes in Organic Compounds and Applications (SINFO)
Source : Workshop on Surfaces, Interfaces and Functionalization Processes in Organic Compounds and Applications (SINFO) (2016)
Campus : Bengaluru
School : School of Engineering
Department : Electronics and Communication
Year : 2016
Abstract : We develop a robust approach for the description of the energetics of charge-transfer (CT) excitations and transport levels at organic interfaces based on a screened range-separated hybrid (SRSH) functional. We find that SRSH functionals correctly capture the effect of solid-state electronic polarization on transport gap renormalization and on screening of the electrostatic electron–hole interaction. With respect to calculations based on nonscreened optimally tuned RSH (long-range corrected) functionals, the SRSH-based calculations can be performed for both isolated molecular complexes and systems embedded in a dielectric medium with the same range-separation parameter, which allows a clear physical interpretation of the results in terms of solid-state polarization without any perturbation of the molecular electronic structure. By considering weakly interacting donor/acceptor complexes of pentacene with C60 and poly-3-hexylthiophene (P3HT) with PCBM, we show that this new approach provides CT-state energies that compare very well with experimental data.