Dangling-bond defect in a-Si:H: Characterization of network and strain effects by first-principles calculation of the EPR parameters

The performance of hydrogenated amorphous silicon (a-Si:H) solar cells is severely affected by the light-induced formation of metastable defects in the material (Staebler-Wronski effect). The common notion is that the dangling-bond (db) defect, a threefold coordinated silicon atom, plays a key role in the underlying mechanisms. To support the characterization of this defect by electron paramagnetic resonance (EPR), we present in this work a first-principles study of the EPR parameters for a structural ensemble of the db defect. We show that the a-Si:H dangling bond is a network defect for which charge and spin localization substantially depend on the actual coordination of the db atom and the local geometric and electronic structure of the immediate surrounding. It consequently differs by its very nature from its crystalline counterpart, which is typically related to the presence of a vacancy. The application of hydrostatic strain to our models yields further insights into the dependence of the hyperfine interaction on the structural characteristics of the defect. The observed trends are shown to result from the interplay between delocalization and sp hybridization.Electrical Sustainable EnergyElectrical Engineering, Mathematics and Computer Scienc