Prediction of surface passivation doping of silicon nanowires with phosphorus

We report a prediction of enhanced surface passivation doping effect in silicon nanowires (SiNWs) by phosphorus adsorption based on first-principles calculations. Recent theoretical and experimental studies all showed that hydrogen-passivated SiNWs present typical p -type characteristic due to charge transfer between the surface passivant and the SiNW core. Here, we show that a phosphorus-passivated SiNW with a moderate diameter facilitates improved hole generation in the core and efficient separation of electron and hole, which may provide a practical avenue for fabricating low cost solar cells with high efficiency. © 2009 American Institute of Physics.