Bonding and strain behavior of graphene/boron nitride diaphragm of micro-electro-mechanical system pressure sensor
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摘要: 石墨烯和六方氮化硼(h-BN)层状材料的垂直堆叠组成的范德瓦尔斯异质结构，是制造高质量石墨烯器件的理想模型。我们提出了一种新型压力传感器的结构，在Si/SiO2衬底上用石墨烯/h-BN异质结构作为压力敏感薄膜。通过分子动力学模拟的方法，从分子原子层面得到了石墨烯和石墨烯/ h-BN异质结构的应力-应变关系，发现单层石墨烯的弹性模量约为907 GPa，随着温度的升高，弹性模量数值会变小。进而分析了石墨烯/h-BN异质结构的力学特性和温度特性，得出异质结构的弹性模量为1343 GPa，异质结构的力学参数对温度的敏感性比石墨烯低。其次，根据密度泛函理论和CASTEP分析了石墨烯/h-BN异质结构键合时的能量变化以及三种不同构型的几何优化，得出AB型(一个碳在氮上，另一个在六方氮化硼的中心)为最优构型，带隙打开最大为3.803 eV。计算得到了此构型的能带结构与态密度。这些结果为石墨烯/h-BN异质结构压力传感器的设计与制作提供了一定的理论基础与依据。Abstract: The van der Waals heterostructure composed of a vertical stack of graphene and hexagonal boron nitride (h-BN) layered materials is an ideal model for manufacturing high-quality graphene devices. A new type of pressure sensor structure was proposed, using graphene/h-BN heterostructure on Si/SiO2 substrate as a pressure sensitive film. Through the method of molecular dynamics simulation, the stress-strain relationship between graphene and graphene/h-BN heterostructure was obtained from the molecular atomic level. It is found that the elastic modulus of single-layer graphene is about 907 GPa, and as the temperature increasing higher, the elastic modulus value will become smaller. Furthermore, the mechanical properties and temperature characteristics of the graphene/h-BN heterostructure were analyzed, and the elastic modulus of the heterostructure is 1343 GPa. The mechanical parameters of the heterostructure are less sensitive to temperature than graphene. Secondly, according to density functional theory and CASTEP, the energy change of graphene/h-BN heterostructure bonding and the geometric optimization of three different configurations were analyzed, and the AB type (One carbon is on the nitrogen, the other is on the center of hexagonal boron nitride) is the optimal configuration, and the maximum band gap opening is 3.803 eV. The band structure and density of states of this configuration were calculated. These results provide a certain theoretical basis and basis for the design and manufacture of graphene/h-BN heterostructure pressure sensors.
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图 1 石墨烯/六方氮化硼(h-BN)异质结构压力传感器模型
Figure 1. Graphene/h-BN heterostructure pressure sensor model
图 4 单层石墨烯弹性模量、断裂应变和温度关系
Figure 4. The relationship of single-layer graphene elastic modulus, fracture strain and temperature
图 5 石墨烯/h-BN异质结构拉伸应力-应变曲线
Figure 5. Tensile stress-strain curve of graphene/h-BN heterostructure
图 6 石墨烯/h-BN弹性模量、断裂应变和温度关系
Figure 6. Relationship between graphene/h-BN elastic modulus, fracture strain and temperature
图 7 石墨烯/h-BN异质结构原始构型晶胞
Figure 7. Graphene/h-BN heterostructure original configuration unit cell
图 8 石墨烯/h-BN异质结构晶胞几何优化结构的三种不同构型
Figure 8. Three different configurations of graphene/h-BN heterostructure unit cell geometry optimization structure
g1, g2, g3—Different axes; The red points—The high symmetry points; The red line—The Brillouin zone integration path; The blue range—The reciprocal lattice
图 9 AB型石墨烯/h-BN异质结构几何优化过程中能量变化
Figure 9. Energy change of AB-type graphene/h-BN heterostructure during geometry optimization
图 10 AA型石墨烯/h-BN异质结构能带结构图
Figure 10. Band structure diagram of AA-type graphene/h-BN heterostructure
图 11 AB型石墨烯/h-BN异质结构能带结构图
Figure 11. Band structure diagram of AB-type graphene/h-BN heterostructure
图 12 AC型石墨烯/h-BN异质结构能带结构图
Figure 12. Band structure diagram of AC-type graphene/h-BN heterostructure
图 13 石墨烯/h-BN异质结构局域态密度(LDOS)分布图
Figure 13. Localization density of states (LDOS) distribution diagram of graphene/h-BN heterostructure
表 1 单层石墨烯的力学性能对比
Table 1. Comparison of mechanical properties of single-layer graphene
Evaluation method Failure strain Breaking strength/TPa Elastic modulus/TPa This paper 0.226 1.06 0.907 Molecule dynamics method 0.2014 0.930 0.930 Experimental method 0.25 1.0 1.0 
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