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Advances in hybrid organic/inorganic architectures for optoelectronics can beachieved by understanding how the atomic and electronic degrees of freedomcooperate or compete to yield the desired functional properties. Here we showhow work-function changes are modulated by the structure of the organiccomponents in model hybrid systems. We consider two cyano-quinodimethanederivatives (F4-TCNQ and F6-TCNNQ), which are strong electron-acceptormolecules, adsorbed on H-Si(111). From systematic structure searches employingrange-separated hybrid HSE06 functional including many body van der Waalscontributions, we predict that despite their similar composition, thesemolecules adsorb with significantly different densely-packed geometries in thefirst layer, due to strong intermolecular interaction. F6-TCNNQ shows a muchstronger intralayer interaction (primarily due to van der Waals contributions)than F4-TCNQ in multilayered structures. The densely-packed geometries induce alarge interface-charge rearrangement that result in a work-function increase of1.11 and 1.76 eV for F4-TCNQ and F6-TCNNQ, respectively. Nuclear fluctuationsat room temperature produce a wide distribution of work-function values, wellmodeled by a normal distribution with {\sigma}=0.17 eV. We corroborate ourfindings with experimental evidence of pronounced island formation for F6-TCNNQon H-Si(111) and with the agreement of trends between predicted and measuredwork-function changes.

Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111)