Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

Abstract

We explore the structural, electronic, mechanical, and thermoelectric properties of a new half Heusler compound HfPtPb, an all metallic heavy element, recently proposed to be stable [Gautier et al., Nat. Chem. 7, 308 (2015)]. In this work, we employ density functional theory and semi-classical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties, such as shear modulus, Young's modulus, elastic constants, Poisson's ratio, and shear anisotropy factor, have been investigated. The elastic and phonon properties reveal that this compound is mechanically and dynamically stable. Pugh's ratio and Frantsevich's ratio demonstrate its ductile behavior, and the shear anisotropic factor reveals the anisotropic nature of HfPtPb. The band structure predicts this compound to be a semiconductor with a band gap of 0.86 eV. The thermoelectric transport parameters, such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and lattice thermal conductivity, have been calculated as a function of temperature. The highest value of Seebeck coefficient is obtained for n-type doping at an optimal carrier concentration of 1.0 × 1020 e/cm3. We predict the maximum value of figure of merit (0.25) at 1000 K. Our investigation suggests that this material is an n-type semiconductor.