First-principles study of $\mathrm{Zr}{\mathrm{O}}_{2}∕\mathrm{Si}$ interfaces: Energetics and band offsets

First-principles study of $Zr O_{2} ∕ Si$ interfaces: Energetics and band offsets

Y. F. Dong, Y. P. Feng, S. J. Wang, and A. C. H. Huan

Phys. Rev. B 72, 045327 – Published 14 July 2005

Abstract

First-principles calculations for $Zr O_{2} ∕ Si$ interfaces are presented. Various model interfaces satisfying the general bonding rules were considered. The interface formation energies were evaluated as a function of oxygen potential, which shows the possibility of atomic control of the interface structure by altering the chemical environment. The strain mode and interface structure effects on band offset were investigated. The band offsets were found strongly dependent on the strain modes and interface structures. These results suggest that in epitaxial growth of $Zr O_{2}$ on Si for gate dielectric applications, the chemical environment should be well controlled to get reproducible band offsets.

Received 5 October 2004

DOI:https://doi.org/10.1103/PhysRevB.72.045327

Authors & Affiliations

Y. F. Dong and Y. P. Feng^*

Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore 117542

S. J. Wang

Institute of Materials Research and Engineering, 3 Research Link, Singapore 117602

A. C. H. Huan

Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore 117542 and Institute of Materials Research and Engineering, 3 Research Link, Singapore 117602

^*Author to whom correspondence should be addressed. Email address: phyfyp@nus.edu.sg

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Vol. 72, Iss. 4 — 15 July 2005

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Physical Review B

covering condensed matter and materials physics

First-principles study of $Zr O_{2} ∕ Si$ interfaces: Energetics and band offsets

Y. F. Dong, Y. P. Feng, S. J. Wang, and A. C. H. Huan

Phys. Rev. B 72, 045327 – Published 14 July 2005

Abstract

Authors & Affiliations

Article Text (Subscription Required)

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Physical Review B

covering condensed matter and materials physics

First-principles study of ZrO2∕Si interfaces: Energetics and band offsets

Y. F. Dong, Y. P. Feng, S. J. Wang, and A. C. H. Huan

Phys. Rev. B 72, 045327 – Published 14 July 2005

Abstract

Authors & Affiliations

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First-principles study of $Zr O_{2} ∕ Si$ interfaces: Energetics and band offsets