THE CLUSTER STUDY ON DOPING ENERGY OF A-SI-H

Calculations of substitutional electronic energies, doping energies an d energy levels for structural clusters simulating phosphorus and boro n doped hydrogenated amorphous silicon have been performed with Si 17- nXnH36 (n = 1, 2; X = P, B) atomic clusters using ab initio molecular orbital theory. The results show that doping energies vary with substi tutional sites. Doping can change the electron cloud distribution and energy levels of the cluster. Doping sites can influence the doping st ates in the gap as well as interaction between doping states. These ar e factors which decide the electronic energy and the doping energy of a cluster. (C) 1997 Elsevier Science Ltd.