Structural, electronic, and non-equilibrium charge transport properties of silicon-polymer interfaces

There is great interest in developing silicon-based electronic devices incorporating organic molecules as active components. In order to glean insights for applications of such devices in molecular electronics and photovoltaics contexts, we study paradigmatic organic-inorganic interfaces using first-principles calculations for pi-conjugated polymers in contact with H-passivated silicon surfaces. We describe the morphological and electronic properties of these hybrid structures, including interfacial charge transfer, band alignment, and non-equilibrium charge transport.