Boron doping-driven thermal transport modulation in graphene/diamond heterostructures

IF 5.2 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2026-06-01 Epub Date: 2026-05-25 DOI:10.1016/j.diamond.2026.113782

Jingfa Ma , Yong Chen , Ping Yang , Haiying Yang

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Abstract

We investigate the interfacial and in-plane heat transfer with boron (B) doping on graphene/diamond (Gr/Dia) heterostructures using a molecular dynamics simulation. The results show that the doping concentration in diamond enables a big-range modulation of the interfacial thermal conductivity (ITC). When the doping concentration was 5%, the ITC value increased by 142%. Phonon density of states analysis shows that B-doping significantly improves the thermal transport at Gr/Dia interface by enhancing low-frequency phonon coupling. Furthermore, localized high-concentration doping at the interface can enhance ITC, while the doping in regions away from the interface has a negligible effect. Regarding in-plane heat transfer, B doping reduces the in-plane thermal conductivity (TC) of both diamond and its supporting graphene, with the underlying mechanism elucidated from a phonon scattering perspective. These results have laid the foundation for the development of high-performance thermal devices.

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石墨烯/金刚石异质结构中硼掺杂驱动的热输运调制

利用分子动力学模拟研究了硼(B)掺杂在石墨烯/金刚石（Gr/Dia）异质结构上的界面和面内传热。结果表明，金刚石中掺杂浓度对界面导热系数（ITC）有较大范围的调制作用。当掺杂浓度为5%时，ITC值增加了142%。声子态密度分析表明，b掺杂通过增强低频声子耦合显著改善了Gr/Dia界面的热输运。此外，界面处局部高浓度掺杂可以增强ITC，而远离界面区域的掺杂对ITC的影响可以忽略不计。在面内传热方面，B掺杂降低了金刚石及其载体石墨烯的面内导热系数（TC），并从声子散射角度阐明了其潜在机制。这些结果为高性能热器件的发展奠定了基础。

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.