Diffusion of O vacancies near Si:Hf O2 interfaces: An ab initio investigation

C. Tang; B. Tuttle; R. Ramprasad

doi:10.1103/PhysRevB.76.073306

Diffusion of O vacancies near Si:Hf O2 interfaces: An ab initio investigation

C. Tang, B. Tuttle, R. Ramprasad

School of Science (Behrend)

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Abstract

The tendency of oxygen vacancies to diffuse and segregate to the Si:Hf O2 interface is evaluated by performing first principles vacancy formation and migration energy calculations at various distances from the interface. These computations indicate that strong thermodynamic and kinetic driving forces exist for the segregation of oxygen vacancies to the interface, providing for a mechanism for the subsequent formation of interfacial phases.

Original language	English (US)
Article number	073306
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	76
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.76.073306
State	Published - Aug 13 2007

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.76.073306

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title = "Diffusion of O vacancies near Si:Hf O2 interfaces: An ab initio investigation",

abstract = "The tendency of oxygen vacancies to diffuse and segregate to the Si:Hf O2 interface is evaluated by performing first principles vacancy formation and migration energy calculations at various distances from the interface. These computations indicate that strong thermodynamic and kinetic driving forces exist for the segregation of oxygen vacancies to the interface, providing for a mechanism for the subsequent formation of interfacial phases.",

author = "C. Tang and B. Tuttle and R. Ramprasad",

year = "2007",

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doi = "10.1103/PhysRevB.76.073306",

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Y1 - 2007/8/13

N2 - The tendency of oxygen vacancies to diffuse and segregate to the Si:Hf O2 interface is evaluated by performing first principles vacancy formation and migration energy calculations at various distances from the interface. These computations indicate that strong thermodynamic and kinetic driving forces exist for the segregation of oxygen vacancies to the interface, providing for a mechanism for the subsequent formation of interfacial phases.

AB - The tendency of oxygen vacancies to diffuse and segregate to the Si:Hf O2 interface is evaluated by performing first principles vacancy formation and migration energy calculations at various distances from the interface. These computations indicate that strong thermodynamic and kinetic driving forces exist for the segregation of oxygen vacancies to the interface, providing for a mechanism for the subsequent formation of interfacial phases.

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Diffusion of O vacancies near Si:Hf O2 interfaces: An ab initio investigation

Abstract

All Science Journal Classification (ASJC) codes

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