Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes
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Elsevier
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Abstract
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.
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English
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Computational Materials Science, v. 222.
