High-throughput deformation potential and electrical transport calculations

Abstract Deformation potential plays an important role in electrical transport properties. Here, we design a high-throughput method for calculating deformation potential for semiconductors in MatHub-3d database. The deformation potential in this work is computed from the band edge (valence band maximum and conduction band minimum) variations with respect to the volume change. A key quantity in the workflow is the reference level which can measure the band edge change accurately. In order to adapt the calculation of reference level to a high-throughput manner, the average value of the first valence electron energy band associated with each compound is used as the reference level. Deformation potentials for 11,993 materials are calculated using the above-mentioned method. By considering the calculated deformation potentials, electronic structures and bulk moduli, 9,957 compounds with converged electrical transport properties are obtained. 332 promising p-type thermoelectric materials, and 321 n-type entries are then proposed. Among them, 156 compounds are screened to having both potentially good n- and p-type thermoelectric transport properties. The band structures and chemical bonding information for several typical compounds are further presented to reveal favorable band and bonding features for thermoelectrics.