First-Principles Calculation of Charge Transfer at the Silicon–Organic Interface

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.