2024/12/05 by Bingquan Peng, Peng, Bingquan, Yidian Li +3
Materials Science · Engineering · #Advanced Thermoelectric Materials and Devices #Copper-based nanomaterials and applications #Gas Sensing Nanomaterials and Sensors
paper · pdf · doi:10.48550/arxiv.2412.04035
Bismuth telluride-based materials is the only commercially viable room-temperature thermoelectric material, despite its limited tellurium and poor mechanical properties. The search for materials with a high figure of merit (zT > 1.00) near room temperature remains a major challenge. In this work, we systematically investigate the structural stability and the thermoelectric capabilities of monolayer \beta-CuI and γ-CuI through the density functional theory (DFT) combined with Boltzmann transport theory. Based on the thermoelectric transport coefficients of monolayer \beta-CuI and γ-CuI, we predict their zT values will vary with carrier concentration and increase with temperature. Comparing the zT values, monolayer \beta-CuI demonstrates superior thermoelectric properties compared to γ-CuI. At room temperature, the optimal zT values of monolayer \beta-CuI exceed 1.50, with particularly high values of 2.98 (p-type) and 4.10 (n-type) along the Zigzag direction, demonstrating significant anisotropy. These results suggest the great potential of the monolayer \beta-CuI is promising candidate materials for low temperature thermoelectric applications.