Abstract
We investigate the exact Kohn-Sham exchange-correlation potential at semiconductor interfaces, including Schottky barriers, heterojunctions, and semiconductor surfaces. By considering the electron density at the interface, we deduce the way in which the exact exchange-correlation potential differs from its bulk counterpart. The potential has a slow spatial variation related to the discontinuity, ¿, that occurs on addition of an electron to the bulk semiconductor. This variation, which corresponds to an ultra-non-local ‘‘vertex correction’’ in the Kohn-Sham formulation of the dielectric response of the semiconductor, results in correction terms for Schottky barrier heights and band offsets calculated using Kohn-Sham orbital energies. The effect is exhibited numerically for a model semiconductor.
| Original language | English |
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| Pages (from-to) | 1849-1857 |
| Number of pages | 8 |
| Journal | Physical Review B |
| Volume | 49 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 15 Jan 1994 |