A particularly strong organic acceptor for tuning the hole-injection barriers in modern organic devices

A better understanding of metal-organic interfaces combined with means to control their properties is crucial for the further improvement of organic (opto)electronic devices. In this context, the use of organic acceptors is an efficient tool to modify metal work functions and hole-injection barriers, which has the potential to considerably improve the performance of organic devices. Here, we use density functional theory based calculations to discuss a particularly potent acceptor suitable for that purpose, 3,5-difluoro-2,5,7,7,8,8-hexacyanoquinodimethane (F2HCNQ), which clearly outperforms the frequently applied and in the meantime prototypical system 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ). Comparative calculations for a single monolayer of the two molecules adsorbed on an Ag(1 1 1) surface reveal that (i) the work-function increase induced by F2HCNQ is more than 20% higher than for F4TCNQ and that (ii) at the same time the adsorption energy basically is unaffected, while (iii) the electronic structure is slightly modified. In the end of the day, F2HCNQ is a highly promising candidate for applications in organic devices.