Effect of the configuration and concentration of B-doping on the thermal properties and structural stability of graphene: A theoretical study

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2025-05-14 DOI:10.1016/j.diamond.2025.112449

Dongbo Li , Liangguo Da , Kaifeng Huang , Dong Li , Liang Yu , Haini Wang , Yaqi Yu , Long Wu , Yunqing Tang

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Abstract

The thermal properties and structural stability of B-doped graphene were investigated by employing density functional theory (DFT), ab initio molecular dynamics (AIMD), and molecular dynamics (MD) simulations, with a focus on the effects of doping configuration and concentration. DFT calculations indicate that B-doping reduces the cohesive energy of graphene, consequently diminishing its structural stability. Among the three B double-doping configurations, only the para configuration exhibits a phonon dispersion without imaginary frequencies, whereas both meta and ortho configurations show imaginary frequencies, indicating structural instability. The AIMD results further demonstrate that B-doped graphene preferentially undergoes cleavage at BB bonds, leading to decreased structural stability. MD results show that B-doping significantly reduces the thermal conductivity of graphene. At a doping concentration is 0.6 %, the thermal conductivity of meta and para configurations decreases to 48.08 % and 54.6 % of that of the pristine graphene, respectively. The results of phonon properties show that B-doping reduces the phonon participation rate and induces strong phonon localization at the B-doped site. These results and conclusions will provide valuable theoretical insights for the thermal design of graphene-based semiconductor devices.

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b掺杂的构型和浓度对石墨烯热性能和结构稳定性影响的理论研究

采用密度泛函理论（DFT）、从头算分子动力学（AIMD）和分子动力学（MD）模拟研究了掺杂b -石墨烯的热性能和结构稳定性，重点研究了掺杂构型和浓度的影响。DFT计算表明，b掺杂降低了石墨烯的内聚能，从而降低了其结构稳定性。在三种B双掺杂构型中，只有准构型具有无虚频率的声子色散，而元构型和正交构型均具有虚频率，表明结构不稳定。AIMD结果进一步表明，掺杂b的石墨烯在BB键上优先发生解理，导致结构稳定性下降。MD结果表明，b掺杂显著降低了石墨烯的导热性。当掺杂浓度为0.6%时，元构型和准构型的导热系数分别下降到原始石墨烯的48.08%和54.6%。声子性质的研究结果表明，b掺杂降低了声子参与率，并在b掺杂位置诱导了强声子局部化。这些结果和结论将为石墨烯基半导体器件的热设计提供有价值的理论见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.