We propose a method to calculate polarization induced interfacial charges in semiconductor heterostructures using classical electrostatics applied to real-space band diagrams from first principles calculations and apply it to GaN/AlN heterostructures with ultrathin AlN layers (4–6 monolayers). We show that the calculated electric fields and interfacial charges are independent of the exchange-correlation functionals used (local density approximation and hybrid). We also find the calculated interfacial charge of to be in excellent agreement with experiments and the value of calculated from bulk polarization constants, validating the use of bulk constants even for very thin films.
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