Understanding periodically twinned structure in nano-wires

Using first-principles calculations we have investigated the high stability of twinned nano-wires, which explains why the stacking faults always appear. Furthermore, we present a growth model to describe the formation mechanism of the stacking faults in the compound nano-wire with zinc-blende structure (e.g. SiC). And the model is confirmed by the numerical calculation based on the point charge approximation.

► Calculation shows the high stability of small nano-wires with stacking faults. ► The stacking fault energy and electrostatic energy plays a key role. ► Growth model is proposed for the growth of the nanowires. ► Growth model shows the linear relationship between the segment and radius.