{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["11(25)"],"submitter":["Haque E"],"pubmed_abstract":["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> <sub>l</sub>), ∼0.5 W m<sup>-1</sup> K<sup>-1</sup> 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> <sub>l</sub> 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."],"journal":["RSC advances"],"pagination":["15486-15496"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8698259"],"repository":["biostudies-literature"],"pubmed_title":["First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)."],"pmcid":["PMC8698259"],"pubmed_authors":["Haque E"],"additional_accession":[]},"is_claimable":false,"name":"First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs).","description":"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> <sub>l</sub>), ∼0.5 W m<sup>-1</sup> K<sup>-1</sup> 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> <sub>l</sub> 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.","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Apr","modification":"2025-04-22T09:58:49.663Z","creation":"2025-04-05T23:21:37.397Z"},"accession":"S-EPMC8698259","cross_references":{"pubmed":["35424042"],"doi":["10.1039/d1ra01938d"]}}