Foundations of ab initio simulations of electric charges and fields at semiconductor surfaces within slab models

Stanisław Krukowski, Paweł Kempisty, Paweł Stra̧k

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24 Citations (Scopus)

Abstract

Semiconductor surfaces were divided into charge categories, i.e., surface acceptor, donor, and neutral ones that are suitable for simulations of their properties within a slab model. The potential profiles, close to the charged surface states, accounting for explicit dependence of the point defects energy, were obtained. A termination charge slab model was formulated and analyzed proving that two control parameters of slab simulations exist: the slope and curvature of electric potential profiles which can be translated into a surface and volumetric charge density. The procedures of slab model parameter control are described and presented using examples of the DFT simulations of GaN and SiC surfaces showing the potential profiles, linear or curved, depending on the band charge within the slab. It was also demonstrated that the field at the surface may affect some surface properties in a considerable degree proving that verification of this dependence is obligatory for a precise simulation of the properties of semiconductor surfaces.

Original languageEnglish
Article number143705
JournalJournal of Applied Physics
Volume114
Issue number14
DOIs
Publication statusPublished - Oct 14 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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