Data-driven design of electronic band structure for materials

Designing a material with a desired electronic band structure is an outstanding challenge in materials physics. In this talk, I will describe an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, atomic coordination environment, and thermodynamics. Using the over half a million real and hypothetical inorganic crystals of the Open Quantum Materials Database, this approach is applied to two disparate band structure design problems. In the first, we seek a "pudding-mold" band structure containing both flat and dispersive components, which leads to large thermoelectric power factor. One of the identified compounds, BaPdS₂, exhibits ultralow lattice thermal conductivity in addition to the pudding-mold band structure, leading to remarkable thermoelectric figure-of-merit approaching 3. In the second, we search for materials with a single correlated d band at low energy, an important yet rare property of the cuprates, to search for possible superconductors and benchmarks for the one-band Hubbard model. Several Cu compounds, including bromide, oxide, selenate, and pyrophosphate chemistries, achieve the desired electronic structure and exhibit properties such as Mott insulating behavior and antiferromagnetism.