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Updated: Apr 29, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Cohesive-energy-resolved bandgap of nanoscale graphene derivatives
Zi Wen1, Jinsong Luo, Yongfu Zhu
1Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022 (China), Fax: (86) 431-85095371.
Abstract:
With a size-dependent cohesive energy formula for two-dimensional coordinated materials, the bandgap variation in quantum dots and nanoribbons of graphene derivatives, such as graphane, fluorographene and graphene oxides, is investigated. The bandgap is found to increase substantially as the diameter or width of the nano-sized material decreases. The bandgap variation is attributed to the change in cohesive energy of edge carbon atoms, and is associated with the physicochemical nature and degree of edge saturation. These predictions agree with previously reported computer simulation results, and have potential application in wide-band optics and optoelectronics.
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