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】

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