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THOMAS YOUNG CENTRE
THE LONDON CENTRE FOR THE THEORY AND SIMULATION OF MATERIALS
Department of Materials
Abstract: To build on the success of other mineral systems employed in solar cells, including kesterites (Cu2ZnSnS4) and herzenbergite (SnS), and mineral-inspired systems such as perovskites (CH3NH3PbI3), we have searched for photoactive minerals with the additional constraint that a polar crystal structure is adopted. Electric fields provide a driving force to separate electrons and holes in semiconducting materials. In the context of light-to-electricity conversion in photovoltaic devices, the electric fields that drive photo-carrier separation are typically associated with a ‘p-n’ or ‘p-i-n’ junction. The utility of using materials that contain internal electric fields, arising from spontaneous polarisation of the lattice, has recently become apparent and we further highlight desirable material properties for photovoltaic applications that polar or ferroelectric crystals are likely to possess. We identify enargite (Cu3AsS4), stephanite (Ag5SbS4) and bournonite (CuPbSbS3) as candidate materials and explore their properties using a first-principles quantum chemical approach.