Investigation of the electronic and thermoelectric properties of Fe2ScX (X = P, As and Sb) full Heusler alloys by using first principles calculations

Abstract

By using ab initio electronic structure calculations here we report the three new full Heusler alloys—Fe2ScP, Fe2ScAs and Fe2ScSb. These alloys possess a very good thermoelectric behavior and are also expected to be synthesized in laboratories. The first two compounds are indirect band gap semiconductors and the last one shows a semimetallic ground state. The value of the band gap of Fe2ScP and Fe2ScAs is 0.3 eV and 0.09 eV, respectively. The presence of flat conduction bands along the Γ—X-direction suggest the large electron like effective mass and also promises a very good thermoelectric behavior of these compounds. At 200 K, the Seebeck coefficients of Fe2ScP, Fe2ScAs and Fe2ScSb compounds are −770, −386 and −192 µV K−1, respectively. The maximum power factor (PF) is expected for the n-type doping in these materials. The heavily doped Fe2ScP and Fe2ScAs have PF > 60 for a wide temperature range, which is comparable to the PF of Bi2Te3—a well known and one of the most commercially used thermoelectric materials. The present work suggests the possible thermoelectric applicability of these materials in a wide temperature range.