Abstract
The electronic structure of substitutional group V (P, As and Sb) and group VI (S, Se and Te. both neutral and singly ionized) impurities in silicon has been investigated using self-consistent Multiple Scattering Xα (MSXα) method within the framework of the standard muffin-tin potential approximation, incorporating the effect of lattice relaxation surrounding the impurity. A systematic stud y of the effect of local lattice relaxation on the electronic structure of group V (shallow) and group VI (deep) donors in Si is attempted. It is interesting to note that the size difference between the impurity atom and that of the host Si atom seems to be shared almost equally by the impurity atom (either expansion or squeezing) and the nearest neighbours (inward or outward movement). The effect of size difference on charge transfer and the bonding characteristics between the impurity atom and Si atoms are also analyzed.
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