Stabilizing and activating dopants in 〈 112 〉 silicon nanowires by alkene adsorptions: A first-principles study

The B dopant stability and doping level tunability of 〈 112 〉 silicon nanowires (SiNWs) with alkene adsorption are revealed based on first-principles calculations. It is found that the alkenyl chains favor the middle location of (111) facet, and the B dopants prefer to locate at (110) facet of the 〈 112 〉 SiNW. Interestingly, the B doping levels are activated upon an alkene adsorption which introduces an intermediate energy level. This finding sheds light on how SiNWs can achieve effective doping. © 2011 American Institute of Physics.