Engineering Long-Lived P-N Junctions in Single-Crystalline Semiconductor Nanowires via Bending

Abstract The spatial separation of dopants plays a critical role in extending the lifetime of semiconductor nanowire p–n junctions, a goal traditionally achieved using core–shell nanowire heterostructures at high fabrication costs. In this study, we employ atomistic quantum mechanical simulations combined with bond orbital theory to demonstrate that simple bending induces a pronounced doping preference in single-crystalline semiconductor nanowires. Specifically, larger dopants tend to accumulate on the tensile side near the nanowire surface, while smaller dopants prefer the compressive side. We further show that this size-dependent doping preference leads to significant spatial separation between n-type and p-type dopants. Given that single-crystalline semiconductor nanowires are easier to synthesize and more cost-effective, our findings offer a promising pathway for designing long-lived p–n junctions and achieving doping modulation via inhomogeneous strain engineering.