ABSTRACT
Conditions .......................................................................... 118 5.2.3 Interfacial Properties of Electrode-Donor-Acceptor Interfaces...... 119 5.2.4 Effects of Morphology on the Charge Generation and
Recombination .................................................................................. 119 5.3 Insights Obtained from Simulation Approaches .......................................... 120
5.3.1 Electronic Structure Calculations ..................................................... 120 5.3.2 Classical Mechanics-Based Approaches .......................................... 122
5.3.2.1 Molecular Dynamics .......................................................... 123 5.3.2.2 Monte Carlo ....................................................................... 129
5.3.3 Continuum-Based Approaches ......................................................... 130 5.3.4 Multiscale Methods .......................................................................... 131
5.4 Discussion and Outlook ................................................................................ 134 References .............................................................................................................. 135
Societal need for renewable energy has led to the advent of research areas such as organic photovoltaics (OPVs).1,2 Enormous interest in the OPVs is premised on the facts that sunlight is the most abundant renewable energy source and conjugated polymers can be used for solar energy conversion. Usage of polymers in OPV devices promises low cost, flexibility, and fabrication from earth-abundant elements. Despite these advantages, the power conversion efficiencies (PCEs) of the OPVs are not on a par with inorganic semiconductors. Therefore a large amount of the fundamental and applied research in the field of OPVs is focused on providing useful insights into improving the PCEs of OPVs.
