High-throughput computational screening of 2D materials for thermoelectrics

Abstract

High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb₂Se₂, GeS₂, As₂, NiS₂, Hf₂O₆, Zr₂O₆, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf₂Br₄, Zr₂Br₄, Hf₂Cl₄, Zr₂Cl₄, Hf₂O₆, Zr₂O₆ and Os₂O₄ exhibit strong anisotropy and possess prominently high EFF values.