Electronic properties of α-graphyne on hexagonal boron nitride and α-BNyne substrates |
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| Authors: | Maoyun Di Lin Fu Yong Wang Kaiyu Zhang Yongjie Xu Hongzhe Pan Youwei Du Nujiang Tang |
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| Affiliation: | National Laboratory of Solid State Microstructures, Collaborative Innovation Center of Advanced Microstructures, Jiangsu Provincial Key Laboratory for Nanotechnology, Nanjing University, Nanjing 210093 China.; School of Physics and Electronic Engineering, Linyi University, Linyi 276005 China, |
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| Abstract: | The upsurge in the research of α-graphyne (α-GY) has occurred due to the existence of a Dirac cone, whereas the absence of band gap impedes its semiconductor applications. Here, the electronic properties of α-GY on hexagonal boron nitride (h-BN) and α-BNyne (α-BNy) monolayers are investigated using first-principles calculations. Through engineering heterostructures, the band gap opening can be achieved and has different responses to the substrate and stacking sequence. Intriguingly, the band gap of α-GY/α-BNy with Ab1 stacking mode is up to 77.5 meV in the HSE06 functional, which is distinctly greater than KBT at room temperature. The characteristic Dirac band of α-GY is preserved on the α-BNy substrate, while it changes into a parabolic band on the h-BN substrate. Additionally, we also find that changing the interlayer distance is an alternative strategy to realize the tunable band gap. Our results show that by selecting a reasonable substrate, the linear band structure and thus the high carrier mobility as well as the distinct band gap opening could coexist in α-GY. These prominent properties are the key quantity for application of α-GY in nanoelectronic devices.Distinct band gaps appear in both of the heterostructures, while the linear band structure is retained in α-GY/α-BNy. |
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