Rapid Design of Earth Abundant Inorganic Materials for Future PVs
We developed an iterative-experimental-computational feedback framework to analyze Cu3VVI4 family of materials. For Cu3AsS4, defect properties and optimal conditions were computationally identified and demonstrated experimentally. The first Cu3AsS4 solar cell and the beneficial use of Cu3PS4 nanoparticles as a hole transport layer in a lead halide perovskite was demonstrated. An understanding of the versatile chemistry of dissolution for metals and their salts in amine-thiol mixtures and their subsequent chemistry of dissociation to form an array of phase pure chalcogenides was developed. For Pb chalcogenides, self-assembly of the nanoparticles during synthesis to create particles with exquisitely controlled size and shape using amine-thiol chemistry was demonstrated.