Quantum-chemical modeling of boron and noble gas dopants in silicon

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Abstract
The electronic effects of the presence of boron and noble gas dopants in a model silicon lattice were investigated using a self-consistent charge extended Hückel program. The extent of electronic interaction of the noble gas with the lattice is given by: Kr>Ar>Ne. Theoretically, boron diffusion in the presence of neon, argon or krypton was examined using a self-consistent charge extended Hückel program. The net energy of interaction between boron and neon is strongly repulsive while argon–boron exhibits a region of relative stability; krypton exhibits behavior similar to argon though no region of stability was found for the range of separations used in the calculations. Finally, it is noted, from the relative energy of the topmost filled molecular orbital associated with boron (in an interstitial position), that activation of the boron does not require boron movement but can be accomplished by indirect transitions.