Atomic and Surface Interactions of Electrode Metals with a p-Type Organometallic Conductor

A computational study of the interaction of high and low work function electrode metal atoms (M' = Al, Au, Cu, La, Ni, Pd, Pt, Ru, Ni) used in electronic devices with cyclo-[Au($\mu $-Pz)]$_{3}$ trimer (T) (Pz = pyrazolate ligand), a p-type organometallic semiconductor is presented. Metal (M'$_{M})$ and ligand (M'$_{L})$ sites of the gold trimer are investigated as the possible sites of deposition for the metal atoms. Examination of metal binding, geometric and electronic properties suggest that these metal-based, p-type conductors will form stable interfaces with good electron transfer with typical source/drain electrode metals. Encouraged by the molecular simulation results, we performed periodic interface calculations of metal (001) and (111) surfaces with a monolayer of cyclo-[Au($\mu $-Pz)]$_{3}$ trimer using a plane-wave DFT approach. Structural and electronic properties of metal-trimer interfaces and implications for interface stability and electron transfer will be discussed.