First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs). Issue 25 (26th April 2021)

• Record Type: Journal Article
• Authors: Haque, Enamul
• Is Part Of: RSC advances. Volume 11:Issue 25(2021)
• Page Start: 15486
• Page End: 15496
• Publication Date: 2021-04-26
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d1ra01938d
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity, low Debye temperature, intense phonon scattering, and hence, low lattice thermal conductivity. 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 ( κ 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 κ l lead to a high average thermoelectric figure of merit ( ZT ) 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.