Domain Decomposition for Heterojunction Problems in Semiconductors

TL;DR

This paper introduces a multiscale domain decomposition method for simulating charge transport in heterojunction semiconductors, effectively modeling complex interface phenomena and enabling high-performance parallel computations.

Contribution

It extends previous potential-based methods to include coupled drift diffusion and thermionic emission models at heterojunction interfaces, incorporating fine-scale DFT data.

Findings

The approach effectively models heterojunction interfaces with nonhomogeneous jumps.

It is highly parallelizable and suitable for high-performance computing environments.

Potential applications include designing more efficient solar cells.

Abstract

We present a domain decomposition approach for the simulation of charge transport in heterojunction semiconductors. The problem is characterized by a large variation of primary variables across an interface region of a size much smaller than the device scale, and requires a multiscale approach in which that region is modeled as an internal boundary. The model combines drift diffusion equations on subdomains coupled by thermionic emission heterojunction model on the interface which involves a nonhomogeneous jump computed at fine scale with Density Functional Theory. Our full domain decomposition approach extends our previous work for the potential equation only, and we present perspectives on its HPC implementation. The model can be used, e.g., for the design of higher efficiency solar cells for which experimental results are not available. More generally, our algorithm is naturally parallelizable and is a new domain decomposition paradigm for problems with multiscale phenomena associated with internal interfaces and/or boundary layers.