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

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 Boltz...

Full description

Saved in:
Bibliographic Details
Published in:Journal of applied physics 2017-07, Vol.122 (4)
Main Authors: Kaur, Kulwinder, Rai, D. P., Thapa, R. K., Srivastava, Sunita
Format: Article
Language:English
Subjects:
Applied physics
Boltzmann transport equation
Carrier density
Density functional theory
Elastic anisotropy
Elastic properties
Electrical resistivity
Figure of merit
Heat conductivity
Heat transfer
Mathematical analysis
Mechanical properties
Modulus of elasticity
N-type semiconductors
Poisson's ratio
Relaxation time
Seebeck effect
Shear modulus
Thermal conductivity
Thermoelectricity
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4996648