Novel fundamental bounds in photovoltaic materials

Effective photovoltaic materials require not only an ideal band gap, but a high carrier mobility. Identifying new candidate photovoltaics can be challenging, as generalized methods for predicting materials with the requisite properties do not yet exist. Here we use a local orbital-based approach and the nearsightedness principle to derive novel analytic bounds on effective masses, which are inversely proportional to carrier mobility in the Boltzmann transport limit. These bounds explicitly depend on both the electronic band structure (e.g. the band gap) and the physical structure of the crystalline material itself, thereby enhancing our ability to identify materials classes that have both small band gaps and high mobilities. We present the methodology used for generating these “structure-informed” fundamental bounds and compare current results to a high-throughput survey of Materials Project data.