Silicon is one of the most frequently used chemical elements of the periodic table in nanotechnology (Goodilin et al., ACS Nano 2019, 13, 10879-10886). Two-dimensional silicene, a silicon analogue of graphene, has been readily obtained to make field-effect transistors since 2015 (Tao et al., Nat. Nanotechnol. 2015, 10, 227; Tsai et al., Nat. Commun. 2013, 4, 1500). Recently, as new members of the silicene family, penta-silicene and its nanoribbon have been experimentally grown on a Ag(110) surface with exotic electronic properties (Cerdá et al., Nat. Commun. 2016, 7, 13076; Sheng et al., Nano Lett. 2018, 18, 2937-2942). However, the thermoelectric performance of penta-silicene has not been so far studied, which would hinder its potential applications of electric generation from waste heat and solid-state Peltier coolers. Based on the Boltzmann transport theory and ab initio calculations, we find that penta-silicene shows remarkable room-temperature figures of merit ZT of 3.4 and 3.0 at the reachable hole and electron concentrations, respectively. We attribute this high ZT to the superior "pudding-mold" electronic band structure and ultralow lattice thermal conductivity. The discovery provides new insight into the transport property of pentagonal nanostructures and highlights the potential applications of thermoelectric materials at room temperature.
Keywords: ab initio calculations; figure of merit; penta-silicene; thermoelectric property; “pudding-mold” electronic structure.