硼碳氮化物（BCN）纳米片的声子与导热性能
Phonons and Thermal Conducting Properties of Borocarbonitride (BCN) Nanosheets
摘要：
卤代硼碳氮化物（BCN）是一类二维材料，具有优异的催化分解水的活性。在这里，我们报告的热稳定性，声子和热导率的BCN单分子膜在很宽的温度范围内使用经典的分子动力学模拟的分析。我们的研究结果表明，在对比的情况下，石墨烯和氮化硼单层，在BCN单层的面外声子诱导的声子态密度在所有温度下的不对称性。尽管与石墨烯和BN单层相比具有较低的导热性能，但在200-1000 K的研究温度范围内，BCN纳米片的热导率损失不像石墨烯和BN那么多，因此，BCN纳米片适用于宽温度范围内的热界面器件应用。除了它们在水分解中的有前途的作用外，上述结果还突出了BCN 2D材料在热管理应用和热电器件中扩大使用的可能性。
英文摘要：
Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting. Here, we report analysis of thermal stability, phonons and thermal conductivity of BCN monolayers over a wide range of temperatures using classical molecular dynamics simulations. Our results show that in contrast to the case of graphene and boron nitride monolayers, the out-of-plane phonons in BCN monolayers induce an asymmetry in the phonon density of states at all temperatures. Despite possessing lower thermal conducting properties compared to graphene and BN monolayers, the BCN nanosheets do not lose thermal conductivity as much as graphene and BN in the studied temperature range of 200-1000 K, and thus, the BCN nanosheets are suitable for thermal interface device applications over a wide range of temperatures. Besides their promising role in water splitting, the above results highlight the possibility of expanding the use of BCN 2D materials in thermal management applications and thermoelectrics.
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