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The Relationship between the Microscopic Properties of Semiconducting Grain Boundaries and their Orientation

  • Eugen Tarnow (a1), Tomas Arias (a2), P. D. Bristowe (a2), P. Dallot (a2), G. P. Francis (a3), J. D. Joannopoulos (a2) and M. C. Payne (a3)...

Abstract

The microscopic structure of a tilt and a twist boundary in germanium are explored using a state-of-the-art total energy calculation. The structure of the tilt boundary (Σ = 5 (310)) is found to be simple as it exhibits a well defined minimum energy structure, consistent with previous experimental and theoretical results on this and other tilt boundaries. The structure of the twist boundary (Σ = 5 (100)), however, is found to be very complex. The boundary bonds are distorted and weak, and their weakness makes the twist boundary exhibit a wealth of local energy minima. The different types of energy minima for the twist boundaries are identified and studied in some detail. We summarize the consequence of the orientation of the two crystal grains upon the microscopic structure of the boundaries, and speculate about future applications.

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The Relationship between the Microscopic Properties of Semiconducting Grain Boundaries and their Orientation

  • Eugen Tarnow (a1), Tomas Arias (a2), P. D. Bristowe (a2), P. Dallot (a2), G. P. Francis (a3), J. D. Joannopoulos (a2) and M. C. Payne (a3)...

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