A novel fundamental bound on effective masses in photovoltaic materials

The development of generalized methods for predicting electronic properties from atomic structure presents a key challenge in materials design. Photovoltaics, for example, require a high carrier mobility in addition to an ideal band gap; but identifying such materials from their large design space can be difficult because of computational cost and database quality limitations. As an effort to theoretically investigate the links between atomic and electronic structure, we use a local orbital-based approach and the nearsightedness principle of Prodan and Kohn to derive a novel analytic bound on the effective mass, which is inversely proportional to carrier mobility in the Boltzmann transport limit. We compare this bound to both experimental and simulated data from a high-throughput search of the Materials Project, and by projecting the first-principles data onto local Wannier functions, we assess the efficacy of the bound’s descriptor variables.