aalto1 untyped-item.component.html
Multiscale approach to the electronic structure of doped semiconductor surfaces
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Physical Review B, Volume 91, issue 7, pp. 1-16
Abstract
The inclusion of the global effects of semiconductor doping poses a unique challenge for first-principles simulations, because the typically low concentration of dopants renders an explicit treatment intractable. Furthermore, the width of the space-charge region (SCR) at charged surfaces often exceeds realistic supercell dimensions. Here, we present a multiscale technique that fully addresses these difficulties. It is based on the introduction of a charged sheet, mimicking the SCR-related field, along with free charge which mimics the bulk charge reservoir, such that the system is neutral overall. These augment a slab comprising “pseudoatoms” possessing a fractional nuclear charge matching the bulk doping concentration. Self-consistency is reached by imposing charge conservation and Fermi level equilibration between the bulk, treated semiclassically, and the electronic states of the slab, which are treated quantum-mechanically. The method, called CREST—the charge-reservoir electrostatic sheet technique—can be used with standard electronic structure codes. We validate CREST using a simple tight-binding model, which allows for comparison of its results with calculations encompassing the full SCR explicitly. Specifically, we show that CREST successfully predicts scenarios spanning the range from no to full Fermi level pinning. We then employ it with density functional theory, obtaining insight into the doping dependence of the electronic structures of the metallic “clean-cleaved” Si(111) surface and its semiconducting (2×1) reconstructions.
Description
Other note
Citation
Sinai, O, Hofmann, O T, Rinke, P, Scheffler, M, Heimel, G & Kronik, L 2015, 'Multiscale approach to the electronic structure of doped semiconductor surfaces', Physical Review B, vol. 91, no. 7, 075311, pp. 1-16. https://doi.org/10.1103/PhysRevB.91.075311