High-throughput screening for efficient two-dimensional thermoelectric materials (opens in new tab)

A high-throughput ab-initio framework is used to identify two-dimensional materials suitable for thermoelectric applications. Out of 290 experimentally exfoliable materials, a total of 150 monolayers are selected through band gap screening. For these, we compute the thermoelectric transport coefficients and power factor scaled by the relaxation time, S2σ/τ, finding that most of them exceed 5 × 1011 W/mKs. Further screening is then applied by using the average atomic weight criterion. It is fo...