Surface Passivation and Transfer Doping, and Quasi-particle Generation in ZnO Nanowires

Description

Semiconductor ZnO nanowire (ZnONW) is a unique material offering many possible applications which has gained substantial interest in the research community. But these applications have been hindered by a lack of reproducible and low-resistivity p-type ZnONWs. To find a solution, we propose to explore a new approach to effectively and reliably modulating the conductivity, in particular for p-type doping, of ZnONWs using surface effects by performing density-functional theory simulations. We will examine the surface charge-transfer effects on the conductivity of ZnONWs of different sizes and cross sections. We will additionally search for optimal surface passivation and adsorption that will permit an efficient surface doping effect. Finally, we will study the quasi-particle generation of electron-hole pairs in ZnONWs. We expect that the charge separation of the electron and hole can be controlled with surface passivants, which could in turn facilitate fabrications of low-cost, high-efficient solar cells based on ZnONWs.