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<p>With growing energy demands and the urgent need for sustainable technologies, thermoelectric materials that convert waste heat into electricity are crucial. However, their performance optimization is hindered by the interplay of electrical and thermal conductivities. This study focuses on hydrogenated graphene-like materials (H-graphenylene) and employs density functional theory combined with Boltzmann transport theory to explore phonon behavior. We have found that hydrogenation enhances phonon anharmonicity and scattering, leading to a significant reduction in lattice thermal conductivity. These results provide valuable theoretical insights into engineering phonon transport and improving thermoelectric efficiency in graphene-like materials.</p>

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Hydrogenation-Driven Phonon Engineering for Enhanced Thermoelectric Performance in Carbon-Based Quantum Materials

  • 期刊论文

  • 发表日期：

    2025年10月3日

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  • Keyuan Chen,
  • Hanqing Li,
  • Yongzhi Wu,
  • Jueyi Ye,
  • Li Ma,
  • Ju Rong

摘要

With growing energy demands and the urgent need for sustainable technologies, thermoelectric materials that convert waste heat into electricity are crucial. However, their performance optimization is hindered by the interplay of electrical and thermal conductivities. This study focuses on hydrogenated graphene-like materials (H-graphenylene) and employs density functional theory combined with Boltzmann transport theory to explore phonon behavior. We have found that hydrogenation enhances phonon anharmonicity and scattering, leading to a significant reduction in lattice thermal conductivity. These results provide valuable theoretical insights into engineering phonon transport and improving thermoelectric efficiency in graphene-like materials.