High-throughput deformation potential and electrical transport calculations

Abstract The deformation potential plays an important role in electrical transport properties, but in the context of high-throughput searches requires a consistent and readily computable reference level. Here, we design a high-throughput method for calculating the deformation potential for semiconductors in the MatHub-3d database. The deformation potential is obtained from the volume-dependent band edge (valence band maximum and conduction band minimum) variations with respect to the reference level. 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, 9957 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.