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Modern electronic devices are unthinkable without the well-controlledformation of interfaces at heterostructures. These often involve at least oneamorphous material. Modeling such interfaces poses a significant challenge,since a meaningful result can only be expected by using huge models or bydrawing from many statistically independent samples. Here we report on theresults of high throughput calculations for interfaces between crystallinesilicon (c-Si) and amorphous silicon nitride (a-Si$_3$N$_{3.5}$:H), which areomnipresent in commercially available solar cells. The findings reconcile onlypartly understood key features. At the interface, threefold coordinated Siatoms are present. These are caused by the structural mismatch between theamorphous and crystalline part. The local Fermi level of undoped c-Si lies wellbelow that of a-SiN:H. To align the Fermi levels in the device, charge istransferred from the a-SiN:H part to the c-Si part resulting in an abundance ofpositively charged, threefold coordinated Si atoms at the interface. Thisexplains the existence of a positive, fixed charge at the interface that repelsholes.

The formation of the positive, fixed charge at c-Si(111)/a-Si$_3$N$_{3.5}$:H interfaces