An essential step in the development of a new photovoltaic (PV) technology is choosing appropriate electron and hole extraction layers to make an efficient device. We recently proposed the minerals enargite ( Cu 3 AsS 4) and bournonite ( CuPbSbS 3) as materials that are chemically stable with desirable optoelectronic properties for use as the absorber layer in a thin-film PV device. For these compounds, spontaneous lattice polarization with internal electric fields - and potential ferroelectricity - may allow for enhanced carrier separation and novel photophysical effects. In this work, we calculate the ionization potentials for non-polar surface terminations and propose suitable partners for forming solar cell heterojunctions by matching the electronic band edges to a set of candidate electrical materials. We then further screen these candidates by matching the lattice constants and identify those that are likely to minimise strain and achieve epitaxy. This two-step screening procedure identified a range of unconventional candidate junction partners including SnS 2, ZnTe, WO 3, and Bi 2 O 3.
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