High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices

Using computational screening we identify materials with potential use as light absorbers in photovoltaic or photoelectrochemical devices. The screening focuses on compounds of up to three different chemical elements which are abundant and nontoxic. A prescreening is carried out based on information from the Inorganic Crystal Structure Database and Open Quantum Materials Database. The light absorption, carrier mobility, defect tolerance, and stability of the materials are assessed by a set of simple computational descriptors. The identified 74 materials include a variety of pnictogenides, chalcogenides, and halides. Several recently investigated light absorbers, such as CsSnI 3, CsSnBr 3, and BaZrS 3, appear on the list.