Tuning Band Gaps of BN Nanosheets and Nanoribbons via Interfacial Dihalogen Bonding and External Electric Field

Nanoscale , 2014, Accepted Manuscript

DOI: 10.1039/C4NR00008K, Paper

Qing Tang, Jie Bao, Yafei Li, Zhen Zhou, Zhongfang Chen

Density functional theory computations with dispersion corrections (DFT-D) were performed to investigate the dihalogen interactions and their effect to electronic band structures in halogenated (fluorinated and chlorinated) BN bilayers and...

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