Distinct Photovoltaic Performance of Hierarchical Nanostructures Self-Assembled from Multiblock Copolymers

Abstract

We applied a multiscale approach coupling dissipative particle dynamics method with a drift-diffusion model to elucidate the photovoltaic properties of multiblock copolymers consisting of alternating electron donor and acceptor blocks. A series of hierarchical lamellae-in-lamellar structures were obtained from the self-assembly of the multiblock copolymers. A distinct improvement in photovoltaic performance upon the morphology transformation from lamella to lamellae-in-lamella was observed. The hierarchical lamellae-in-lamellar structures significantly enhanced exciton dissociation and charge carrier transport, which consequently contributed to the improved photovoltaic performance. On the basis of our theoretical calculations, the hierarchical nanostructures can achieve much enhanced energy conversion efficiencies, improved by around 25% compared with that of general ones, through structure modulation on the number and size of the small-length-scale domains via the molecular design of multiblock copolymers. Our findings are supported by recent experimental evidence and provide guidance for designing advanced photovoltaic materials with hierarchical structures.

DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

“…Important stimuli for the optimisation of coarse-grained methods come from the multiscale studies and from the papers that compare the results of DPD with other types of simulations and/or with mean-field predictions [189][190][191][192][193][194][195]. Spaeth et al [196] employed the implicit solvent Brownian dynamics (BD) using the parameters proposed earlier by Chen [197] and the explicit solvent DPD simulation.…”

Polymeric Toroidal Self‐Assemblies: Diverse Formation Mechanisms and Functions

“…The theoretical prediction of the properties of polymers and the formed nanostructures is an important developing direction in the field of theoretical simulation. [160] These simulation methods can be extended to predict the functional performance of toroidal assemblies. It can help to understand the structure-property relationship of toroidal structures and reveal the contribution of the toroidal geometry to their unique properties.…”

Optimizing Photovoltaic Performance by Kinetic Quenching of Layered Heterojunctions

“…Most of the parameters are typical for polymeric materials used in PSCs. [23][24][25]36] In solving driftdiffusion equations, the periodic boundary conditions were applied in the x-and y-directions parallel to electrodes. In contrast, the non-periodic boundary conditions in the zdirection normal to electrodes were set (for details, see Section 2 in ESI).…”

“…[21,22] Ganesan et al predicted the photovoltaic performance of rod-coil block copolymers by inputting the density profile and orientational order parameter obtained from self-consistent field theory calculations into the drift-diffusion model. [23] The drift-diffusion formalism allows them to account for spatially varying morphologies and the anisotropy in charge transport within an internally consistent framework. Dissipative particle dynamics (DPD), coupled with the drift-diffusion model, is an alternative to study the PSC performances.…”