Ab initio calculations of surface phase diagrams of silica polymorphs

Evgueni Chagarov, Alexander A. Demkov, James Adams

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

We present first-principle calculations of structural and electronic properties of several α-quartz and β-cristobalite surfaces. The effect of hydrogen passivation is investigated and it is demonstrated that in addition to significantly reducing the surface energy, hydrogen dramatically changes the surface phase diagram. We identify stability fields for single species surface termination and demonstrate that controlling the chemical environment allows a certain degree of process control of the surface termination and properties important in modern technology such as atomic layer deposition of high-k dielectrics and silicon on insulator.

Original languageEnglish (US)
Article number075417
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number7
DOIs
StatePublished - Feb 2005

Fingerprint

Polymorphism
Silicon Dioxide
Phase diagrams
Silica
phase diagrams
silicon dioxide
Hydrogen
Quartz
Atomic layer deposition
Silicon
hydrogen
atomic layer epitaxy
Interfacial energy
Passivation
Electronic properties
passivity
surface energy
Process control
Structural properties
quartz

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ab initio calculations of surface phase diagrams of silica polymorphs. / Chagarov, Evgueni; Demkov, Alexander A.; Adams, James.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 71, No. 7, 075417, 02.2005.

Research output: Contribution to journalArticle

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