High Thermoelectric Performance of Sb₂Si₂Te₆ Monolayers
2021
Shi, Wenwu | Ge, Nina | Wang, Xinzhong | Wang, Zhiguo
Two-dimensional materials have attracted much attention due to their good thermoelectric (TE) performance caused by the unique density of states at the Fermi energy and low lattice thermal conductivity. Inspired by the high TE performance of bulk Sb₂Si₂Te₆, in this work, the electronic transport, thermal transport, and TE properties of Sb₂X₂Te₆ (X = Si, Ge) monolayers were investigated using density functional theory in combination with the semiclassical Boltzmann transport theory. The results indicate that the Sb₂X₂Te₆ (X = Si, Ge) monolayers are dynamically indirect semiconductors. Sb₂Si₂Te₆ and Sb₂Ge₂Te₆ monolayers have low lattice thermal conductivities of 1.13 and 4.65 W/m·K at room temperature, respectively. High p-type TE performance has been predicted for the Sb₂Si₂Te₆ monolayer with a large figure of merit (ZT) of 4.52–9.62 at a moderate hole concentration of 1.85 × 10¹³ cm–² between 300 and 700 K. This study suggests that the Sb₂Si₂Te₆ monolayer might have promising utilization in thermoelectric devices at medium temperature.
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