Charge transfer at organic-inorganic interface of surface-activated PbS by DFT method

Electronic structure of a surface-activated PbS by a bio-active molecule 4-aminothiophenol (4-ATP) was investigated using density functional theory (DFT). The obtained results demonstrated the importance of charge transfer which accounted for the flipping of surface rumpling and the nature of the binding between the activated surface and the capping agent. The influence of 4-ATP-PbS topology on bonding nature between surface atoms was discussed. The capping-induced bonding nature shift was interpreted as surface core level shifts (SCLSs) of PbS.

► Activator fragment of choice preferred attachment to Pb atom rather than S atom. ► Chemical bonding between Pb root atom and activator is formed at distance below 3 Å. ► The flipping of surface rumpling was assigned to charge transfer. ► Change of surface core level shift was interpreted in terms of bonding nature.