Band structure and thermoelectric performances of antimony under trigonal transformation

Ab initio calculation and Boltzmann transport equation have been integrated to find the fundamental influences of trigonal transformation on band structures and thermoelectric performances of antimony. Calculations reveal that antimony could keep its semimetal feature within the c/a range of 2.27–2.82 and that two transitions of band structures of antimony under trigonal transformation are revealed for the first time. Moreover, trigonal transformation has a significant influence on the thermoelectric performances of antimony, and the Seebeck coefficients for the electrons and holes of antimony reach the peaks at the c/a points of 2.72 and 2.57, respectively. The calculated results are in good agreement with the values from experiments in the literature and could deepen the comprehension of the intrinsic relationship between trigonal transformation, band structures, and Seebeck coefficients of antimony.