Effect of passivity on ultrathin Si nanowire: A density functional approach

Abstract We have inspected the infinitely long Si nanowires (SiNW) by employing density functional theory inside the generalized gradient approximation. Here, we have reported on structural, electronic, mechanical, and electronic transport properties of bare and hydrogen passivated Si nanowires having a triangular cross-section. We have found that surface passivity plays a vital role in the stability of nanowires. The band structure and PDOS of bare and hydrogen passivated Si nanowires indicate metallic nature. We have reported that the conduction channel, bulk modulus, and work function of Si nanowires can be altered by passivating through hydrogen. Passivation of SiNW enhanced its electrical and thermal conductivity. The electrical conductivity of all SiNW remains unaltered with temperature so that this nanowire has the potential to use as resistance or thermistor in many nano electrical systems.