Controlling the charge of a specific surface atom by the addition of a non-site-specific single impurity in a Si nanocrystal

We show, by use of self-consistent calculations, that the charge on a radical surface site (RSS) on a hydrogen-terminated silicon nanocrystal can be controlled by the addition of a non-site-specific dopant atom. An RSS is a surface defect where the H-termination is missing. This new effect has important implications for future hybrid semiconductor/molecular nanoelectronics. We also calculate the energy and wave function of the RSS state and its nanoscale interactions with the dopant atom.