Ab initio-derived correlations for defect-dopant interactions in electronic materials

Haran, Mohit; Clancy, Paulette
October 2009
Applied Physics Letters;10/26/2009, Vol. 95 Issue 17, p172104
Academic Journal
This letter describes a parameter-free, simulation-free route to predict dopant-defect energetics under given hydrostatic strained silicon lattices using readily available physical constants such as electronegativity and size, and dimensionless correlations derived from density functional theory calculations. Illustration of the effectiveness of these correlations to predict the behavior of dopant materials is shown for strained SiGe materials. As a more stringent test of the reliability of the correlations and their ability to extend beyond the SiGe materials, we also demonstrate the accuracy of these correlations for the prediction of dopant energetics for other classes of electronic materials, such as the III/V material, GaAs.


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