Abstract A hybrid system which comprises in-plane graphene and hexagonal boron nitride (h-BN) has sparked intense research due to its tailorable and promising physical properties. We have investigated by first-principle calculations the effect of graphene or h-BN domain size on the atomic geometries, electronic properties and thermodynamic properties of graphene/h-BN hybrid systems with a zigzag interface. Lattice dynamics calculations produced no imaginary frequencies suggesting that the structure is dynamically stable regardless of the graphene (h-BN) domain size. However, the band gap and the thermodynamic properties have been demonstrated to be sensitive to the graphene (h-BN) domain size. The band gap, tunable up to 1.01 eV, decreases with the graphene domain size. The Debye temperature responds differently: it increases with the size of the graphene domain. The thermodynamic properties of the hybrid system are bounded by the values for the graphene and h-BN and can be tuned to converge to either the value of graphene or h-BN depending on the size of graphene domain. Detailed chemical and physical insights revealed by this study can pave a way for a more rational design of future nano-devices with optimized electronic and thermal properties.

中文翻译：

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调节杂化石墨烯-六方氮化硼单层的电子结构和热力学性质

摘要 一种由面内石墨烯和六方氮化硼 (h-BN) 组成的混合系统由于其可定制和有前途的物理特性而引起了广泛的研究。我们通过第一性原理计算研究了石墨烯或 h-BN 域尺寸对具有锯齿形界面的石墨烯 / h-BN 混合系统的原子几何形状、电子性质和热力学性质的影响。晶格动力学计算没有产生虚频率，表明无论石墨烯 (h-BN) 域大小如何，结构都是动态稳定的。然而，带隙和热力学特性已被证明对石墨烯 (h-BN) 域尺寸敏感。带隙可调至 1.01 eV，随着石墨烯域尺寸的增加而减小。德拜温度响应不同：它随着石墨烯域的大小而增加。混合系统的热力学性质受石墨烯和 h-BN 的值的限制，并且可以根据石墨烯域的大小进行调整以收敛到石墨烯或 h-BN 的值。这项研究揭示的详细化学和物理见解可以为更合理地设计未来具有优化电子和热性能的纳米器件铺平道路。