Multiscale modeling of solar cells with interface phenomena

TL;DR

This paper presents a multiscale mathematical model for heterojunctions in solar cells, integrating continuum drift-diffusion equations with interface conditions derived from atomic-scale DFT calculations, and demonstrates its application to various heterojunctions.

Contribution

It introduces a novel multiscale modeling framework combining continuum and atomic-scale data for heterojunctions in solar cells.

Findings

Effective domain decomposition method for coupled models

Application to CIGS/CdS, Si/ZnS, and Si/GaAs heterojunctions

Improved understanding of interface phenomena in solar cells

Abstract

We describe a mathematical model for heterojunctions in semiconductors which can be used, e.g., for modeling higher efficiency solar cells. The continuum model involves well-known drift-diffusion equations posed away from the interface. These are coupled with interface conditions with a nonhomogeneous jump for the potential, and Robin-like interface conditions for carrier transport. The interface conditions arise from approximating the interface region by a lower-dimensional manifold. The data for the interface conditions are calculated by a Density Functional Theory (DFT) model over a few atomic layers comprising the interface region. We propose a domain decomposition method (DDM) approach to decouple the continuum model on subdomains which is implemented in every step of the Gummel iteration. We show results for CIGS/CdS, Si/ZnS, and Si/GaAs heterojunctions.