新型二维碳硼氮材料的本征物性和储能应用的计算研究

In recent years, with the research boom of two-dimensional materials caused by graphene, carbon-based nanomaterials, especially for boron, nitrogen doped or substituted carbon materials have become one of research hotspots in the material field. Two-dimensional C-B-N materials own excellent properties combined with graphene and hexagonal boron nitride, and can be better applied in fields of nanoscale photoelectric devices and environmental applications. In February 2017, a novel two-dimensional carbon-based semiconductor material C3N was successfully fabricated on a large scale, and the interests of the scientific community in the research of many two-dimensional C-B-N materials have been revived. It is well known that different materials possess different structures and will exhibit different physical, electronic, chemical and surface properties, so it is important to fully and accurately characterize these materials. In this study, a comparitive study of the intrinsic mechanical, thermal transport, thermoelectric properties and carrier transport properties of two-dimensional C3N, C3B, BC2N will be carried out based on density functional theory. In addition, combined with first-principles calculations and molecular dynamics, the application potentials of these materials in the field of energy storage are predicted, especially in field of hydrogen energy storage and battery electrode materials. The study may provide theoretical support and reference for the future experimental studies and natural practical applications of these novel 2D materials.

近年来，随着石墨烯引发的二维材料研究浪潮，碳基二维纳米材料成为全世界关注的研究热点之一，尤其是碳基硼氮类材料。二维C-B-N材料结合了石墨烯和六方氮化硼优异的性能，可以更好地应用于纳米光电器件以及环境应用等领域。2017年2月，一种新型二维碳基半导体材料C3N成功大面积制备出来，重新唤起了科研界对于诸多二维C-B-N材料的研究兴趣。众所周知，不同的材料具有不同的结构特征，表现出不同的物理、电子、化学和表面性质，因此对材料进行全面而精确的表征至关重要。本研究中，我们基于密度泛函理论，首先利用第一性原理计算方法开展二维C3N、C3B、BC2N的力学、热输运以及热电、载流子输运方面的本征物性的比较研究；另外，综合利用第一性原理和分子动力学的方法对它们在储能领域，主要是储氢能力以及电池电极材料方面的应用潜力进行预测。研究结论为这些新型二维材料的后期实验研究以及实际应用提供理论支持和参考。

近年来，随着石墨烯引发的二维材料研究浪潮，碳基二维纳米材料成为全世界关注的研究热点之一，尤其是碳基硼氮类材料。本项目综合利用第一性原理和分子动力学的计算模拟手段，对诸如单层C3B、C3N、B掺杂的C3N、C3N/C3B异质结、硼石墨炔（BGDY）、多孔石墨一炔（HGY）和氢代石墨二炔（HsGDY）等新型二维材料，在详细计算几何结构、电子能带、晶格振动谱等信息的基础上，对它们的优异机械和电子性质、热输运以及光电性能及其应力调控效果进行了系统的研究。进一步，探究了HGY和HsGDY在金属锂原子负载下的储/放氢性能；以及两种新型C族二维联苯类材料bipheylene和graphenylene在单、双、三原子负载下的电催化二氧化碳还原和氮还原性能。该项目的研究结果揭示了这些新型二维材料的本征物性和储能应用潜力，为下一步的研究工作奠定了基础。同时为二维材料电子器件的研发设计提供了有意义的参考。

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