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To build on the success of other mineral systems employed in solar cells, including kesterites (Cu2ZnSnS4) and herzenbergite (SnS), as well as mineral-inspired systems such as lead halide perovskites (CH3NH3PbI3),… Click to show full abstract
To build on the success of other mineral systems employed in solar cells, including kesterites (Cu2ZnSnS4) and herzenbergite (SnS), as well as mineral-inspired systems such as lead halide perovskites (CH3NH3PbI3), we have searched for photoactive minerals with the additional constraint that a polar crystal structure is adopted. Macroscopic electric fields provide a driving force to separate electrons and holes in semiconductor devices, while spontaneous lattice polarisation in polar semiconductors can facilitate microscopic photo-carrier separation to enhance carrier stability and lifetimes. We identify enargite (Cu3AsS4), stephanite (Ag5SbS4), and bournonite (CuPbSbS3) as candidate materials and explore their chemical bonding and physical properties using a first-principles quantum mechanical approach.
Journal Title: Sustainable Energy and Fuels
Year Published: 2017
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