Abstract:

During the last few years, two-dimensional (2D) materials have been paid much more attention in the field of thermoelectrics [1]. In this study, 2D tetragonal allotropes of group VA elements commonly known as T-P, T-As, T-Sb and T-Bi are critically explored in the combined framework of first-principles theory and machine-learning approach. Various stability criteria dictate that structures are stable as well as feasible for experimental design [2]. The thermal transport characteristics of these structures are crucially analyzed by employing semi-classical Boltzmann transport equation. Exceptionally low lattice thermal conductivity as well as high Seebeck response of T-As, T-Sb and T-Bi lead to generating outstanding thermoelectric figure of merit (ZT) as compared to standard thermoelectric materials. Moreover, higher thermoelectric efficiency projects them as promising candidates for real-world thermoelectric applications.