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Ab initio investigation of phosphorus diffusion paths in germanium

Lookup NU author(s): Professor Patrick Briddon


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Ab initio calculations were performed to study phosphorus diffusion in germanium through vacancy and interstitial-mediated mechanisms as well as a correlated exchange mechanism without interaction with a mediating defect. It was found that the most favorable diffusion mechanism is sensitive to the position of the Fermi level within the band gap. For material with a midgap Fermi level, the neutral or singly positive phosphorus interstitial is the dominant diffusing species, while in n -type material, it is the doubly negative phosphorus-vacancy complex. For a Fermi level position of Ev +0.5 eV, a barrier for phosphorus diffusion via the doubly negative phosphorus-vacancy defect of ∼2.5 eV was calculated, which is roughly ∼1 eV below the equivalent process in Si. © 2008 The American Physical Society.

Publication metadata

Author(s): Janke C, Jones R, Oberg S, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2008

Volume: 77

Issue: 19

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.77.195210

Notes: Article no. 195210 7 pages


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