Abstract

In this report, we explore the underlying mechanisms by which doped organic thin films as a top hole-selective layer (HSL) improve the performance and stability of colloidal quantum dot (CQD)-based solar cells. Molecular dynamics-based theoretical studies prove that the hydro/oxo-phobic properties of the HSL serve to efficiently passivate the CQD solid. Furthermore, the robust and outstanding electrical properties of the HSL, simultaneously ensure a high power conversion efficiency (PCE) and increase the stability performance of CQD-based solar cells. As a result, a best PCE of 11.7% in a lead sulfide (PbS)-based CQD solar cell is achieved and over 90% of the initial performance is retained after 1 year storage under ambient conditions.