Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones

Abstract

The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory calculations implemented via the Wien2k package. Our approach begins with a thorough structural optimization to determine the equilibrium lattice parameter and the atomic positions of the constituent elements within the unit cell of CoTiSi. Following this, we analyze the thermal transport properties of the alloy under the constant relaxation time approximation, which allows us to gain insights into its thermoelectric performance. Our calculations reveal a substantial Seebeck voltage and thermopower, with notably higher values for P-type doping than N-type doping. This finding highlights the enhanced thermoelectric performance of P-type carriers in this material, providing a starting point for experimentalists to utilize this alloy for real device applications.

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Computational Investigation of Half-Heusler Compounds for Spintronics Applications
• Potential thermoelectric performance of hole-doped Cu2O
• Formation of double ring patterns on Co2MnSi Heusler alloy thin film by anodic oxidation under scanning probe microscope