Formation of a Positive Fixed Charge at c -Si (111 )/a -Si3N3.5:H Interfaces

Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These structures often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a meaningful result can be expected only by using huge models or by drawing from many statistically independent samples. Here we report on the results of high-throughput calculations for interfaces between crystalline silicon (c -Si ) and amorphous silicon nitride (a -Si₃N_3.5:H ), which are omnipresent in commercially available solar cells. The findings reconcile only partly understood key features. At the interface, threefold-coordinated Si atoms are present. These are caused by the structural mismatch between the amorphous and crystalline parts. The local Fermi level of undoped c -Si lies well below that of a -Si N :H . To align the Fermi levels in the device, charge is transferred from the a -Si N :H part to the c -Si part resulting in an abundance of positively charged, threefold-coordinated Si atoms at the interface. This explains the existence of a positive, fixed charge at the interface that repels holes.