Charged dopants in semiconductor nanowires under partially periodic boundary conditions | |
Article | |
关键词: ELECTRON-GAS; SI NANOWIRES; DEFECTS; SYSTEMS; ENERGY; PSEUDOPOTENTIALS; NANOSTRUCTURES; DIFFUSION; | |
DOI : 10.1103/PhysRevB.83.245440 | |
来源: SCIE |
【 摘 要 】
We develop a one-dimensional, periodic real-space formalism for examining the electronic structure of charged nanowires from first principles. The formalism removes spurious electrostatic interactions between charged unit cells by appropriately specifying a boundary condition for the Kohn-Sham equation. The resultant total energy of the charged system remains finite, and a Madelung-type correction is unnecessary. We demonstrate our scheme by examining the ionization energy of P-doped Si < 110 > nanowires. We find that there is an effective repulsion between charged P dopants along the nanowire owing to the repulsive interaction of the induced surface charge between adjacent periodic cells. This repulsive interaction decays exponentially with unit cell size instead of a power law behavior assumed in typical charged calculations.
【 授权许可】
Free