Intrinsic interstitials in GaAs are characterized by a remarkable formation energy that makes them unlikely to be present in as-grown materials and therefore commonly neglected. However, the role of interstitials must be considered in implanted GaAs, where collision cascades by energetic ions produce a large amount of these point defects. This paper reports on semiempirical tight-binding molecular dynamics simulations of interstitial defects in GaAs. The adopted parametrization has been initially applied to the simulation of isolated self-interstitials, on the basis of previous state of the art density-functional theory results, showing good performances. Then di-interstitial properties have been addressed, showing that self-interstitials have a remarkable tendency to aggregate in bigger structures. The binding energy of these clusters has been calculated on the basis of a simple algebraic model that does not require the calculation of the formation energy of the compound. This work will lay the ground work for a subsequent study of larger aggregates. ©2005 The American Physical Society.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Feb 2005|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
Volpe, M., Zollo, G., & Colombo, L. (2005). Structural, electronic, and energetic properties of small self-interstitial clusters in GaAs by tight-binding molecular dynamics. Physical Review B - Condensed Matter and Materials Physics, 71(7), -. . https://doi.org/10.1103/PhysRevB.71.075207