Theoretical Investigation of Elastic, Electronic, and Thermodynamic Properties of Half-Heusler Semiconductors ZrNiPb and ZrPdPb Under Pressure.

Xiaorui Chen, Xin Zhang, Zhibin Shao, Jianzhi Gao, Minghu Pan

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Article in Nanomaterials (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Xiaorui ChenSchool of Mechanical and Material Engineering, Xi'an University, Xi'an 710065, China.

Xin ZhangSchool of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, China.ORCID 0000-0002-7166-036X

Zhibin ShaoPhysics Laboratory, Industrial Training Center, Shenzhen Polytechnic University, Shenzhen 518055, China.

Jianzhi GaoSchool of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, China.

Minghu PanSchool of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, China.

Funding

National Natural Science Foundation of China 22102129Natural Science Basic Research Program of Shaanxi 2024JC-YBMS-076Science and Technology Plan Project of Xi 'an 24GXFW0081-24

6 · The paper itself

Abstract

The half-Heusler semiconductors ZrNiPb and ZrPdPb have attracted considerable attention due to their excellent thermoelectric performance, owing largely to their appropriate energy bandgap. However, the bandgap is sensitive to pressure, which may influence their thermoelectric behavior. In this study, the effects of pressure on the elastic, electronic, and thermodynamic properties of the half-Heusler semiconductors ZrNiPb and ZrPdPb are investigated based on first-principles calculations combined with the quasi-harmonic Debye model. After verifying their structural, dynamic, and mechanical stability, we found a small indirect bandgap of 0.36 eV for ZrNiPb and 0.49 eV for ZrPdPb, and they increase with increasing pressure. According to the obtained elastic modulus, ZrNiPb and ZrPdPb become more and more ductile as the pressure increases. In addition, the thermodynamic properties of ZrNiPb and ZrPdPb are investigated using the quasi-harmonic Debye model, as implemented in the Gibbs program, which will provide a reference for the experiment.

Indexed as

elastic propertieselectronic structuresfirst-principles calculationshalf-Heusler semiconductorthermodynamic properties

Identifiers

PMID39940218

DOI10.3390/nano15030241

PMCPMC11821102

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