Microscopic Theory of Atomic Diffusion Mechanisms in Silicon

Roberto Car; Paul J. Kelly; Atsushi Oshiyama; Sokrates T. Pantelides

doi:10.1103/PhysRevLett.52.1814

Microscopic Theory of Atomic Diffusion Mechanisms in Silicon

Roberto Car, Paul J. Kelly, Atsushi Oshiyama, and Sokrates T. Pantelides

Phys. Rev. Lett. 52, 1814 – Published 14 May 1984

Abstract

We report self-consistent Green's-function total-energy calculations which provide, for the first time, a firm theoretical framework for understanding the microscopic mechanisms of atomic diffusion in Si. We find that the self-interstitial has negative- $U$ properties, roughly the same formation energy at several sites, small migration barriers, and charge-state instabilities that allow athermal migration along several paths. We also find that both vacancies and interstitials mediate self-diffusion and reconcile contrasting low- and high-temperature data.

Received 17 February 1984

DOI:https://doi.org/10.1103/PhysRevLett.52.1814

Authors & Affiliations

Roberto Car^*, Paul J. Kelly^†, Atsushi Oshiyama^‡, and Sokrates T. Pantelides

IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598

^*Present address: Scuola Superiore di Studi Avanzati, Strada Costiera 11, Trieste, Italy.
^†Present address: Max-Planck Institut, Stuttgart, West Germany.
^‡Permanent address: University of Tokyo, Tokyo, Japan.