Recent advancement in prediction of thermoelectric performance in two-dimensional telluride monolayers

Standard bulk thermoelectrics are limited by the interdependence of the thermoelectric properties (Seebeck coefficient, thermal conductivity, and electrical conductivity), requiring an comprehensive review of two-dimensional (2D) quantum confinement and atomic arrangements in tellurides to decouple these parameters for next-gen material-design roadmap. This review study employs a comprehensive meta-analysis of the literature, extracting and standardizing data from various DFT and semi-classical transport simulations to assess the influence of stoichiometry and stacking sequences on performance. This review identifies complex crystal structures (ABC-stacked AB₂ and quaternary compounds) as the favorable features to achieve high ZT values, because of mixed flat-dispersive bands and strong anharmonic phonon scattering. Structural complexity and Te-dimer states also facilitate bonding heterogeneity, which helps minimize lattice thermal conductivity while maintaining high carrier mobility.