1ST-PRINCIPLES-DERIVED DYNAMICS OF A SURFACE-REACTION - FLUORINE ETCHING OF SI(100)

We present a realistic simulation of the reaction of fluorine with Si(100). Isothermal molecular dynamics simulations, using an analytic many-body potential fit to first-principles quantum mechanical adsorbate-surface and experimental gas phase data, show the initial buildup of the fluorosilyl layer...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Physical review letters 1992-07, Vol.69 (1), p.200-203
Hauptverfasser: WEAKLIEM, PC, WU, CJ, CARTER, EA
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:We present a realistic simulation of the reaction of fluorine with Si(100). Isothermal molecular dynamics simulations, using an analytic many-body potential fit to first-principles quantum mechanical adsorbate-surface and experimental gas phase data, show the initial buildup of the fluorosilyl layer necessary for etching. Several aspects of the microscopic mechanism are revealed. These simulations represent the first time that first-principles-derived surface reaction dynamics have been carried out; we show that this approach is critical to obtaining physically correct results.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.69.200