DFT results for 512-atom cell containing Al impurity

DOI

Acceptor impurities in semiconductors bind a hole from the valence band at low temperatures; at higher temperatures, the hole becomes mobile and contributes to the the electrical conductivity of the p-type material. At long distances the interaction between the (positively charged) hole and the (negatively charged) acceptor core can be approximated by a screened Coulomb interaction, but at short distances there are corrections depending on the local physics of the acceptor. In this project we have calculated those so-called 'central cell corrections' using first-principles density functional theory. This file contains the electron potential difference (relative to the perfect crystal) for a cubic 512-atom cell containing a single Al acceptor and 511 Si atoms.

Identifier
DOI https://doi.org/10.5522/04/28538384.v1
Related Identifier HasPart https://ndownloader.figshare.com/files/52802273
Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/28538384
Provenance
Creator Fisher, Andrew; Chen, Ji; Zhu, Jianhua ORCID logo
Publisher University College London UCL
Contributor Figshare
Publication Year 2025
Rights https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact researchdatarepository(at)ucl.ac.uk
Representation
Language English
Resource Type Dataset
Discipline Other