In this work, we present a general method to determine the low-strain interfaces between two crystalline materials. The method finds all possible interfaces between the two materials and identifies the strain and area of corresponding 2-dimensional coincidence cells for a given set of Miller indices. This allow one to identify and generate interface configurations of interest for atomic-scale simulations, for example interface coincidence cells that combine a small cross section with a relatively small interface strain. This is especially relevant for electron transport simulations using the non-equilibrium Green’s function (NEGF) method, where computational speed depends critically on the device cross section. We apply the method to a technologically relevant interface between the two materials CZTS(e) and CdS, used in photovoltaic devices. Previous studies have shown that the detailed properties of this interface are quite important for the overall performance of the photovoltaic device. Specifically, it has been found that CZTS gives rise to interface states, leading to band gap narrowing and associated lowering of the open-circuit voltage. It is shown that if sulfur is replaced with selenium, these states do not appear, and the device characteristics are improved.
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