The weak van der Waals (vdW) interactions and the unique interface that dominates layered 2D materials provide a powerful platform for materials engineering. The proximity effects in vdW heterostructures can be tailored to design novel and improved materials. Herein, we report a systematic study of the mechanical behavior, thermal properties, and lattice dynamics of the ZnO-proximitized graphene (ZnO/G) vdW material using first-principles methods. Our results show superior mechanical properties of ZnO/G that can withstand creeping up to a reasonable tensile and compressive strain. We demonstrate a high tunability of the vibrational properties, both with strain and temperature. The thermal properties change significantly with temperature leading to a negative thermal expansion coefficient with an absolute maximum value of ∼−4.31 × 10^–6 K^–1 at 105 K. The combination of superior tunable mechanical and thermal properties makes the ZnO/G vdW system a promising material for applications in mechanically actuated thermal management nanodevices.

中文翻译：

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用于热管理的石墨烯/ ZnO范德华堆栈

弱的范德华（vdW）交互作用和主导分层2D材料的独特界面为材料工程提供了强大的平台。可以调整vdW异质结构中的邻近效应，以设计新颖且经过改进的材料。在本文中，我们报告了使用第一性原理对ZnO修饰的石墨烯（ZnO / G）vdW材料的力学行为，热性能和晶格动力学进行的系统研究。我们的结果表明，ZnO / G具有优异的机械性能，可承受蠕变直至达到合理的拉伸和压缩应变。我们展示了振动特性随应变和温度的高度可调性。热性质随温度显着变化，导致负热膨胀系数的绝对最大值为〜-4.31×10在105 K时为^–6 K ^–1。优异的可调节机械性能和热性能相结合，使ZnO / G vdW系统成为用于机械驱动热管理纳米器件的有前途的材料。