biostudies-literatureUnknown11(25)Haque EHere, two compounds, AZnSb (A = Rb, Cs), have been predicted to be potential materials for thermoelectric device applications at high temperatures by using first-principles calculations based on density functional theory (DFT), density functional perturbation theory (DFPT), and Boltzmann transport theory. The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity (larger values of mode Grüneisen parameter), low Debye temperature, and intense phonon scattering. Thus, these compounds possess intrinsically low lattice thermal conductivity (<i>κ</i> _l), ∼0.5 W m^-1 K^-1 on average at 900 K. Highly non-parabolic bands and relatively wide bandgap (∼1.37 and 1.1 eV for RbZnSb and CsZnSb, respectively, by mBJ potential including spin-orbit coupling effect) induce large Seebeck coefficient while highly dispersive and two-fold degenerate bands induce high electrical conductivity. Large power factor and low values of <i>κ</i> _l lead to a high average thermoelectric figure of merit (<i>ZT</i>) of RbZnSb and CsZnSb, reaching 1.22 and 1.1 and 0.87 and 1.14 at 900 K for p-and n-type carriers, respectively.RSC advances15486-15496https://www.ebi.ac.uk/biostudies/studies/S-EPMC8698259biostudies-literatureFirst-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs).PMC8698259Haque EfalseFirst-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs).Here, two compounds, AZnSb (A = Rb, Cs), have been predicted to be potential materials for thermoelectric device applications at high temperatures by using first-principles calculations based on density functional theory (DFT), density functional perturbation theory (DFPT), and Boltzmann transport theory. The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity (larger values of mode Grüneisen parameter), low Debye temperature, and intense phonon scattering. Thus, these compounds possess intrinsically low lattice thermal conductivity (<i>κ</i> _l), ∼0.5 W m^-1 K^-1 on average at 900 K. Highly non-parabolic bands and relatively wide bandgap (∼1.37 and 1.1 eV for RbZnSb and CsZnSb, respectively, by mBJ potential including spin-orbit coupling effect) induce large Seebeck coefficient while highly dispersive and two-fold degenerate bands induce high electrical conductivity. Large power factor and low values of <i>κ</i> _l lead to a high average thermoelectric figure of merit (<i>ZT</i>) of RbZnSb and CsZnSb, reaching 1.22 and 1.1 and 0.87 and 1.14 at 900 K for p-and n-type carriers, respectively.2021-01-01T00:00:00Z2021 Apr2025-04-22T09:58:49.663Z2025-04-05T23:21:37.397ZS-EPMC86982593542404210.1039/d1ra01938d