Bulletin of ANPA

Abstract submitted to ANPA Conference July 14–16, 2023

Volume 5, Number 1

Condensed Matter Physics and Material Science

Abstract ID: ANPA2023-N00064

Abstract:

ANPA2023-N00064: First-Principles Investigation of TiXPb (X=Ni, Pd, Pt) Half-Heusler Compounds: Structural, Electronic, Phonon, Mechanical, and Thermoelectric Properties

Authors:

• Prakash Khatri; PhD Scholar, Tribuvan University

Half-Heusler compounds show promise as high-temperature thermoelectric materials, offering a potential solution to the energy crisis. This study extensively examines the structural, electronic, lattice dynamics, mechanical, and thermoelectric properties of 18 valence electron TiXPb (X=Ni, Pd, Pt) compounds by using density functional theory (DFT), semi-classical Boltzmann transport theory (BTE), and deformation potential theory (DPT). The compounds are thermodynamically and mechanically stable, exhibiting ductility. TiNiPb, TiPdPb, and TiPtPb are identified as semiconductors with indirect band gaps of 0.33 eV, 0.35 eV, and 0.72 eV, respectively. By utilizing the semi-classical BTE, we assess the various transport parameters with respect to the chemical potential. P-type doping of these materials leads to a high power factor comparable to certain other half-Heusler materials. At room temperature, TiNiPb, TiPdPb, and TiPtPb have lattice thermal conductivities of 41.03 Wm-1K-1, 15.56 Wm-1K-1, and 23.17 Wm-1K-1, respectively, while demonstrating maximum ZT values of 0.09, 0.27, and 0.54 for p-type elements. In conclusion, our investigation highlights TiPtPb as a promising candidate for high-temperature power generation among the compounds studied.

To cite this abstract, use the following reference: https://anpaglobal.org/conference/2023/ANPA2023-N00064