Abstract
Calculations of substitutional electronic energies, doping energies and energy levels for structural clusters simulating phosphorus and boron doped hydrogenated amorphous silicon have been performed with Si 17− n X n H 36 ( n = 1,2; X = P,B) atomic clusters using ab initio molecular orbital theory. The results show that doping energies vary with substitutional sites. Doping can change the electron cloud distribution and energy levels of the cluster. Doping sites can influence the doping states in the gap as well as interaction between doping states. These are factors which decide the electronic energy and the doping energy of a cluster.
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