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2021•Physical Chemistry Chemical PhysicsRequires access

Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells

Tobias Benedikt Koch, Jim Bachmann, Tobias Lettmann, Nikos L. Doltsinis

Open publisher page 8 citations

Abstract

Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse-grained molecular dynamics. Different methods for calculating the hopping integrals entering the charge transfer rates are compared and calibrated for hole transport in amorphous P3HT. The influence of intermolecular and intramolecular charge transfer on the total charge carrier mobility and hence the power conversion efficiency is investigated in detail. An analysis of the most probable pathways with low resistance for hole transport is performed, establishing a connection between charge mobility and morphology.

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What this paper is about

Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse-grained molecular dynamics. Different methods for calculating the hopping integrals entering the charge transfer rates are compared and calibrated for hole transport in amorphous P3HT. The influence of intermolecular and intramolecular charge transfer on the total charge carrier mobility and hence the power conversion efficiency is investigated in detail. An analysis of the most probable pathways with low resistance for hole transport is performed, establishing a connection between charge mobility and morphology.

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Available abstract

Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse-grained molecular dynamics. Different methods for calculating the hopping integrals entering the charge transfer rates are compared and calibrated for hole transport in amorphous P3HT. The influence of intermolecular and intramolecular charge transfer on the total charge carrier mobility and hence the power conversion efficiency is investigated in detail. An analysis of the most probable pathways with low resistance for hole transport is performed, establishing a connection between charge mobility and morphology.

Key concepts: Organic solar cell, Kinetic Monte Carlo, Charge (physics), Monte Carlo method, Chemical physics, Heterojunction, Materials science, Acceptor

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