Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes
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DOI：
10.1016/j.commatsci.2023.112103
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发表时间：
2023-03-10
影响因子：
3.3
通讯作者：
Paupitz，Ricardo
中科院分区：
文献类型：
--
作者：
Batista，Gabriel H.;Psofogiannakis，George;Paupitz，Ricardo
利用紧束缚密度泛函理论研究了一类新的二维碳基材料N-碳酚。本文研究了应变对N-卡宾带隙开放的影响，其中3≤ N≤ 9。我们发现，单轴和双轴应变可以导致显着的变化，在电子结构的N-碳酚。一个意想不到的效果是在13%≤ λ ≤ 15%范围内的应变的带隙存在最大值，并且将λ增加到该范围以上可以导致带隙减小。带隙开口的起源是由于N-碳环四元环中C-C键的拉伸。
A new class of two-dimensional carbon-based materials, N-carbophenes, is studied using tight binding density functional theory. The present study addresses the influence of strain on band gap opening for N-Carbophenes where 3≤ N≤ 9. We found that both uniaxial and biaxial strains can lead to significant changes in the electronic structure of N-carbophenes. One unexpected effect was the existence of a maximum value for the band gaps for strains in the range 13%≤ ɛ≤ 15% and that increasing ɛ above that range can cause a reduction in the band gap. The origin of the band gap openings is due to the stretching of C–C bonds in the N-carbophene 4-member rings.