ABSTRACTMany photoelectronic properties of a-Si,N:H alloys prepared by remote PECVD (RPECVD) from two N-atom source gases - N2 and NH3 - are the same; however, the photo-induced changes in the electrical properties in alloys with -2.1 eV bandgaps are ∼3 to 5 times greater in alloys deposited from NH3, which display Si-NH, as well as SiH bonding. Based on this result, we show that bonding groups important in the Staebler-Wronski effect include (i) ≡SiH, and nearest-neighbor (ii) ≡Si-NH-Sis and/or ≡Si-O-Sis in which the respective N and O-atoms make H-bonds with the sSiH group. The model, based on ab-initio calculations, includes a H-exchange reaction in which trapping of photo-generated holes promotes a transfer of the H-atom from the ^SiH group to a nearest-neighbor ≡Si-NH-Si≡ creating (i) a Si-dangling bond (Si*) and (ii) a Metastable (≡Si-NH2-Si≡) + group. Calculations indicate that neutral (≡Si-NH2≡Sis) ° is unstable, so that relaxation of (≡Si-NH2-Si≡) + groups can occur by trapping of a thermally-released (trapped) electron during a post-light-soaking thermal-anneal. The same type of model is developed for hole/electron trapping-induced H-atom transfer between ≡SiH and ≡Si-0-Si≡ groups in other a-Si:H Materials.
How many shades of grey? On the proximity of density functional approximation to ab initio method via calculations of electric multipole moments
