Strain-driven lone pair electron expression for thermal transport in BiCuSeO

Da Wan, Shulin Bai, Sirui Fan, Xiao Xiang, Zhen Li, Yu Liu, Peng Kang (), Lei Zheng (), Li-Dong Zhao () and Huibin Xu
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Da Wan: Beihang University
Shulin Bai: Beihang University
Sirui Fan: Beihang University
Xiao Xiang: Beihang University
Zhen Li: Beihang University
Yu Liu: Beihang University
Peng Kang: Beihang University
Lei Zheng: Beihang University
Li-Dong Zhao: Beihang University
Huibin Xu: Beihang University

Nature Communications, 2025, vol. 16, issue 1, 1-11

Abstract: Abstract The stereochemical activity of lone-pair electrons critically influences lattice anharmonicity and thermal transport in crystals. However, traditional chemical substitution methods lack continuity and reversibility. We propose a strain-engineered bond angle distortion strategy in layered BiCuSeO to continuously modulate lone-pair electrons. Theoretically, tensile strain reduces the O-Bi-O bond angle, expands lone-pair electron spatial distribution, and decreases Bi-O bond charge overlap, intensifying Bi atom anharmonic vibrations. Furthermore, tensile strain induces reverse O atom vibrations and strong lattice dynamic disorder, lowering the phonon band gap and enhancing anharmonic phonon-phonon interactions and Umklapp scattering. Importantly, strain modulates lone-pair electron distribution and interaction strength without uniformly weakening long-range interatomic forces. As a result, 4% tensile strain reduces lattice thermal conductivity of BiCuSeO to 0.53 W/mK (54% decrease) at 300 K. This work establishes a multiscale framework linking strain, lone-pair electron behavior, and phonon dynamics, enabling robust and continuous control of thermal transport properties.

Date: 2025
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DOI: 10.1038/s41467-025-61506-6

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