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Point Defect Effects on Photoelectronic Properties of the Potential Metal-Free C2N Photocatalysts: Insight from First-Principles Computations C

Zhang, Haijun, Zhang, Xiao, Yang, Guang, Zhou, Xiaomeng
Journal of physical chemistry 2018 v.122 no.10 pp. 5291-5302
absorption, benzene, crystals, optical properties, photocatalysis, photocatalysts
Through first-principles computations on the structural, electronic, and optical properties of perfect and defective two-dimensional C₂N crystals, the effects of point defects on photoelectronic characteristics of this potential photocatalysts were investigated. The introduction of point defects, including N vacancies, interstitial C impurities, O@C and H@N dopants, and the interstitial O in the benzene ring and big ring, should result in more appropriate band structures and broadened optical absorptions and generally promoted carrier mobilities of C₂N photocatalysts. Remarkably, the defective C₂N with N vacancy, interstitial O in benzene/big ring, and interstitial C in benzene ring are highly recommended for the photocatalytic applications due to their broadened optical absorption, spatially separated e––h⁺ pairs, excellent redox capacities, and fast carrier migrations. Our theoretical results can provide some guidance for further exploring the utilization of 2D C₂N material and some possible strategies for improving its photoactivities.