Investigation of the charge transport through disordered organic molecular heterojunctions

TL;DR

This paper introduces a novel 3D multiparticle Monte Carlo method to analyze charge transport in disordered organic heterojunctions, highlighting the impact of energetic disorder, spatial correlations, and Coulomb interactions on device performance.

Contribution

The paper presents a new 3D multiparticle Monte Carlo approach for studying hopping charge transport in disordered organic heterojunctions, incorporating Coulomb interactions and spatial correlations.

Findings

Coulomb interactions increase current by modifying electric fields and carrier thermalization.

Energetic disorder and spatial correlations significantly influence charge transport.

The approach provides a comprehensive understanding of charge dynamics at heterojunctions.

Abstract

We develop a new three-dimensional multiparticle Monte Carlo ({\it 3DmpMC}) approach in order to study the hopping charge transport in disordered organic molecular media. The approach is applied here to study the charge transport across an energetically disordered organic molecular heterojunction, known to strongly influence the characteristics of the multilayer devices based on thin organic films. The role of energetic disorder and its spatial correlations, known to govern the transport in the bulk, are examined here for the bilayer homopolar system where the heterojunction represents the bottleneck for the transport. We study the effects of disorder on both sides of the heterojunction, the effects of the spatial correlation within each material and among the layers. Most importantly, the {\it 3DmpMC} approach permits us to treat correctly the effects of the Coulomb interaction among carriers in the region where the charge accumulation in the device is particularly important and the Coulomb interaction most pronounced. The Coulomb interaction enhances the current by increasing the electric field at the heterojunction as well as by affecting the thermalization of the carriers in front of the barrier. Our MC simulations are supplemented by the master equation (ME) calculations in order to build a rather comprehensive picture of the hopping transport over the homopolar heterojunction.