Charge defect design within PbTe grain boundaries to influence the mechanical properties

Charge defect design within PbTe grain boundaries to influence the mechanical properties

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Xuemei Zhang^a, Jingyu Li^b, Shuping Guo^c, Lulu Huang^d, Mi Qin^e, Jianbo Zhu^f, Xiaoqiang Ma^a, Zhixin Hui^a^,^*, Yongsheng Zhang^g^,^**

Journal of Materiomics | 2026, 12(2) : 101142

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Journal of Materiomics | 2026, 12(2): 101142

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Charge defect design within PbTe grain boundaries to influence the mechanical properties

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Xuemei Zhang^a, Jingyu Li^b, Shuping Guo^c, Lulu Huang^d, Mi Qin^e, Jianbo Zhu^f, Xiaoqiang Ma^a, Zhixin Hui^a^,^*, Yongsheng Zhang^g^,^**

Affiliations

^aSchool of Physics and Electronic Information Engineering, Ningxia Normal University, Guyuan, 756000, Ningxia, China

^bSpallation Neutron Source Science Center, Dongguan, 523803, Guangdong, China

^cSchool of Physics, Liaoning University, Shenyang, 110036, China

^dSchool of Materials Science and Engineering, Hefei University of Technology, Hefei, 230009, China

^eChinese Academy of Sciences Hefei Institutes of Physical Science, Key Laboratory of Materials Physics, Institute of Solid State Physics, Hefei, 230031, China

^fState Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin, 150001, China

^gAdvanced Research Institute of Multidisciplinary Sciences, Qufu Normal University, Qufu, 273165, Shandong, China

Published: 2026-03-20 doi: 10.1016/j.jmat.2025.101142

Outline

Abstract

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Defect engineering is a key strategy for optimizing the thermoelectric (TE) properties of PbTe-based materials, and investigating charged defects in PbTe grain boundaries (GBs) is crucial for understanding its thermoelectric properties. In this study, focusing the GBs, we perform a high-throughput investigation of the formation energies with various charged point (intrinsic and extrinsic) defects and their effects on the mechanical properties, the shear modulus. The GBs can facilitate the formation of the charged point defects (such as , ), indicating the accumulations of the defects within the GBs region. Such defect accumulation can strongly increase the phonon scatterings. Furthermore, charge defects within Te-PbTe GBs lower the shear modulus to <33.1 GPa, due to the weakening interactions between Pb-Te bonds. The soft bonds around GBs will induce the stronger anharmonicity and further suppress the lattice thermal conductivity. Employing the machine learning method, we establish the relationship between the shear modulus and physical descriptors, which can efficiently screen or design the various purposes of PbTe compounds. Our work bridges the gap in understanding charged defects at grain boundaries in PbTe-based thermoelectric materials and giving rise to the design methodology to achieve high promising thermoelectric performance through charged defect influenced mechanical properties.

Key words

Thermoelectric / Point defects / PbTe grain boundaries / Shear modulus / Machine learning

Cite this Article

Xuemei Zhang, Jingyu Li, Shuping Guo, Lulu Huang, Mi Qin, Jianbo Zhu, Xiaoqiang Ma, Zhixin Hui, Yongsheng Zhang. Charge defect design within PbTe grain boundaries to influence the mechanical properties[J]. Journal of Materiomics, 2026 , 12 (2) : 101142 - . DOI: 10.1016/j.jmat.2025.101142

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Funding

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National Natural Science Foundation of China(12464034)
Natural Science Foundation of Ningxia, China(2024AAC05070)
National Natural Science Foundation of China(12474016)
program of "Distinguished Expert of Taishan Scholar"(tstp20221124)
National Natural Science Foundation of China(12365052)
Natural Science Foundation of Ningxia, China(2025AAC030599)

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Year 2026 volume 12 Issue 2

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Cite this Article

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Article Info

doi: 10.1016/j.jmat.2025.101142

Receive Date：2025-06-19
Online Date：2026-08-13
Published：2026-03-20

Article Data

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History

Received：2025-06-19
Revised：2025-07-25
Accepted：2025-08-10

Funding

National Natural Science Foundation of China(12464034)

Natural Science Foundation of Ningxia, China(2024AAC05070)

National Natural Science Foundation of China(12474016)

program of "Distinguished Expert of Taishan Scholar"(tstp20221124)

National Natural Science Foundation of China(12365052)

Natural Science Foundation of Ningxia, China(2025AAC030599)

Affiliations

^aSchool of Physics and Electronic Information Engineering, Ningxia Normal University, Guyuan, 756000, Ningxia, China

^bSpallation Neutron Source Science Center, Dongguan, 523803, Guangdong, China

^cSchool of Physics, Liaoning University, Shenyang, 110036, China

^dSchool of Materials Science and Engineering, Hefei University of Technology, Hefei, 230009, China

^eChinese Academy of Sciences Hefei Institutes of Physical Science, Key Laboratory of Materials Physics, Institute of Solid State Physics, Hefei, 230031, China

^fState Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin, 150001, China

^gAdvanced Research Institute of Multidisciplinary Sciences, Qufu Normal University, Qufu, 273165, Shandong, China

Corresponding:

^* E-mail addresses: huizhixin@nxnu.edu.cn (Z. Hui)

^** yshzhang@qfnu.edu.cn (Y. Zhang).

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表12种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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