Abstract
A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is assessed by performing systematic comparisons between the descriptions of donor impurities in Si using this parametrization and previously reported ones. The spectral decomposition of the donor wave function demonstrates the importance of incorporating full band effects for a reliable representation, and that an incomplete real space description results from a truncated reciprocal space expansion as proposed within the effective mass theory.
Date of this Version
November 2005
Recommended Citation
Martins, A. S.; Boykin, Timothy B.; Klimeck, Gerhard; and Koiller, Belita, "Conduction-band tight-binding description for Si applied to P donors" (2005). Other Nanotechnology Publications. Paper 108.
https://docs.lib.purdue.edu/nanodocs/108