Quasi-one-dimensional (1D) van der Waals (vdW) materials present significant potential for progressive applications owing to their unique mechanical and electronic properties, which are highly responsive to external stimuli such as strain and pressure. In this work, we investigate the thermal transport, bonding characteristics, mechanical properties, and electronic structures of hafnium trisulfide (HfS3) and zirconium trisulfide (ZrS3) under varying strains using first-principles calculations combined with the Boltzmann transport equation. Our results reveal that the transverse acoustic phonon mode exhibits parabolic dispersion near the Γ point under tensile strain, consistent with the behavior observed in one-dimensional carbyne chains. For ZrS3, both compressive and tensile strains lead to a reduction in lattice thermal conductivity. In HfS3, thermal conductivity decreases monotonically under compressive strain from 0% to −4%. Thermal conductivity decreases under a 2% tensile strain and increases under a 4% tensile strain. As strain transitions from compressive to tensile, these 1D materials become increasingly anisotropic, with corresponding reductions in bandgaps. These findings offer new insights into strain-engineered thermal and electronic properties, positioning HfS3 and ZrS3 as promising candidates for future applications in electronics and thermoelectrics.
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9 December 2024
Research Article|
December 10 2024
Strain effect of phonon and electron in 1D crystals HfS3 and ZrS3
Xinyu Ma
;
Xinyu Ma
(Formal analysis, Methodology, Resources, Writing – original draft)
Laboratory for Multiscale Mechanics and Medical Science, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University
, Xi'an 710049, China
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Zhuo Li
;
Zhuo Li
(Methodology, Writing – review & editing)
Laboratory for Multiscale Mechanics and Medical Science, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University
, Xi'an 710049, China
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Shenghui Xie
;
Shenghui Xie
(Methodology, Writing – review & editing)
Laboratory for Multiscale Mechanics and Medical Science, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University
, Xi'an 710049, China
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Haowei Wang;
Haowei Wang
(Methodology, Writing – review & editing)
Laboratory for Multiscale Mechanics and Medical Science, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University
, Xi'an 710049, China
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Sida Liu;
Sida Liu
(Supervision)
Laboratory for Multiscale Mechanics and Medical Science, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University
, Xi'an 710049, China
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Yilun Liu
;
Yilun Liu
(Supervision)
Laboratory for Multiscale Mechanics and Medical Science, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University
, Xi'an 710049, China
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Shengying Yue
Shengying Yue
a)
(Funding acquisition, Writing – review & editing)
Laboratory for Multiscale Mechanics and Medical Science, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University
, Xi'an 710049, China
a)Author to whom correspondence should be addressed: [email protected]
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a)Author to whom correspondence should be addressed: [email protected]
Appl. Phys. Lett. 125, 242201 (2024)
Article history
Received:
October 27 2024
Accepted:
November 26 2024
Citation
Xinyu Ma, Zhuo Li, Shenghui Xie, Haowei Wang, Sida Liu, Yilun Liu, Shengying Yue; Strain effect of phonon and electron in 1D crystals HfS3 and ZrS3. Appl. Phys. Lett. 9 December 2024; 125 (24): 242201. https://doi.org/10.1063/5.0245542
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