Abstract The effect of in-plane uniaxial strain on band structures and electronic properties of graphene/blue phosphorene (Gr/BPh) bilayer has been investigated by using first-principles calculations. The results show that the intrinsic electronic properties of graphene and blue phosphorene are preserved well in the unstrained bilayer. Upon the application of in-plane uniaxial strain, the band gap of the Gr/BPh bilayer can be easily opened by ∼120 meV near ±2%, and the value of band gap increases with increasing the strain value. A maximum gap value ∼240 meV is obtained around ±4% strain. By analyzing the projected density of states and charge density differences, we reveal that the opened band gap under strain is closely related to the change in electronic structure of Gr/BPh bilayer, which is greatly influenced by the electron redistribution between graphene and BPh layers as well as the orbital hybridizations between carbon and phosphorus atoms. Further study finds that the band gap can not be opened when the in-plane biaxial strain is applied to the Gr/BPh bilayer. The present work provides us an effective avenue to tune the electronic structures and band gap for Gr/BPh bilayer.

中文翻译：

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石墨烯/蓝色磷烯双层中单轴应变引起的显着带隙

摘要 利用第一性原理计算研究了面内单轴应变对石墨烯/蓝磷烯 (Gr/BPh) 双层的能带结构和电子特性的影响。结果表明，石墨烯和蓝色磷烯的固有电子特性在无应变的双层中得到了很好的保留。在施加面内单轴应变时，Gr/BPh双层的带隙可以很容易地在±2％附近打开~120 meV，并且带隙的值随着应变值的增加而增加。在 ±4% 应变附近获得最大间隙值 ~240 meV。通过分析投影态密度和电荷密度差异，我们发现应变下的开放带隙与 Gr/BPh 双层电子结构的变化密切相关，这在很大程度上受到石墨烯和 BPh 层之间的电子重新分布以及碳和磷原子之间的轨道杂化的影响。进一步研究发现，当面内双轴应变施加到 Gr/BPh 双层时，带隙不能打开。目前的工作为我们提供了一种有效的途径来调整 Gr/BPh 双层的电子结构和带隙。