Super-high carrier mobilities and excellent thermoelectric performances of Tri–Tri group-VA monolayers

High-performance thermoelectric materials in theoretical and experimental research are mostly composed of expensive, scarce, heavy elements and rarely of single light elements, which severely limit their application and development. Based on density functional and semiclassical Boltzmann transport theory, we determine that a stable phosphorene allotrope, named Tri–Tri phosphorene, has super-high electron mobility (23845.29 cm2 V−1 s−1) much higher than those of most two-dimension materials. Moreover, its optimized maximum ZT can reach up to 3.43 at room temperature (4.83 at 500 K and 5.92 at 700 K), exhibiting highly favorable prospects in practical thermoelectric systems. Motivated by the excellent properties of Tri–Tri phosphorene, we further demonstrate the structural stability of Tri–Tri arsenene and Tri–Tri antimonene and predict that the two Tri–Tri structures also have high Seebeck coefficients and electron mobilities. Their lattice thermal conductivities are dramatically decreased compared with Tri–Tri phosphorene. Thus, their predicted thermoelectric performances are also excellent, with maximum ZT values of 4.12 (Tri–Tri arsenene) and 3.54 (Tri–Tri antimonene) at room temperature. The low layer moduli of the three Tri–Tri structures indicate that they have high mechanical flexibility and suitability for current device assemblies. All these desirable properties make Tri–Tri group-VA materials promising for future applications in thermoelectric devices.