Topological semi-metallic and thermoelectric properties of layered AMSb materials

Present study is focused on the novel semi-metallic quantum properties by substituting the 3d-elements on M-sites of AMSb (A=Cs, Rb; M=Zn, Cd). Zn-based parent materials are semiconductors, while Cd-based are semi-metallic under the influence of spin-orbit coupling. By analyzing the band structure, we discover interesting features such as Weyl semi-metal, Dirac topology, and half-metallicity. Using the Boltzmann transport theory, we studied thermoelectric properties of antimony-based nonmagnetic CsZnSb and RbZnSb compounds and found a very good figure of merit (ZT) of 1.05 and 0.90 at 1100 K, respectively. On the other hand, CsCdSb and RbCdSb showed lower ZT values. These layered compounds show high Seebeck coefficients and low thermal conductivities, confirming their potential for high thermoelectric performance. Thus, these materials are promising candidates for semi-metallic and thermoelectric phenomena, which are useful for spintronic devices, quantum computing, and high-efficiency electronic devices.