Charge transfer at hybrid inorganic-organic interfaces

TL;DR

This paper presents a theoretical approach combining chemical hardness, DFT, and GW calculations to identify optimal molecular acceptors for doping silicon, enhancing charge transfer at hybrid inorganic-organic interfaces.

Contribution

It introduces a combinatorial screening method that efficiently identifies effective molecular dopants for silicon using a multi-step computational approach.

Findings

Chemical hardness method effectively narrows down candidate molecules.

DFT and GW calculations refine the understanding of charge transfer.

The approach is general and applicable to various hybrid interfaces.

Abstract

Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge transfer at hybrid silicon-molecule interfaces theoretically. The idea is to filter out the best molecular acceptors to dope silicon with hole densities as high as 1013 cm-2. Here, we use a combinatorial algorithm merging chemical hardness method and first-principles DFT and GW calculations. We start by using the chemical hardness method which is simple and fast to narrow down our search for molecular dopants. Then, for the most optimistic candidates, we perform first-principles DFT calculations and discuss the necessity of GW corrections. This screening approach is quite general and applicable to other hybrid interfaces.