High-throughput computational screening of 2D materials for thermoelectrics

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 has 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 approximation. With this high-throughput screening function, 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, Hf2Br4, Z2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr2O6 and Os2O4 exhibit strong anisotropy and possess prominently high EFF values.