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In this paper, we explore the effect of H and its bonding configurations onthe defect state density and orbital localization of hydrogenated amorphous Si(a-Si:H)/crystalline Si (c-Si) heterostructures using density functional theory(DFT) studies of model interfaces between amorphous silicon (a- Si)/a-Si:H andc-Si. To model the atomic configuration of a-Si on c-Si, melting and quenchingsimulations were performed using classical molecular dynamics (MD). Differenthydrogen contents were inserted into the a-Si in different bondingconfigurations followed by DFT relaxation to create the stable structures ofa-Si:H representative of hydrogenated a-Si on crystalline Si surfaces. Incontrast to crystalline heterojunctions (where the interface density is amaximum at the interface), we find that, in the most energetically stableconfigurations of H atoms, the defect state density is relatively low at theinterface and maximum at the middle of a-Si layer. Our structural analysisshows that in these configurations, H atoms do not necessarily bond to danglingbonds or to interface atoms. However, they are able to significantly change theatomic structure of the heterostructure and consequently decrease the densityof defect states and orbital localization at the a-Si layer and moresignificantly at the interface of a-Si/c-Si. The general form of the modeleddefect state distribution demonstrates the passivating role of a-Si:H on c-Sisubstrates.

Defect State Density and Orbital Localization in a-Si:H/c-Si Heterojunction and the Role of H