title: Self-Modulated Band Structure Engineering in C4F Nanosheets: First-Principles Insights.
abstract: Density functional theory (DFT) computations with van der Waals (vdw) correction revealed the existence of considerable C(δ+)F(δ-)···C(δ+)F(δ-) dipole-dipole interactions between two experimentally realized C4F monolayers. The dipole-dipole interactions induce a subtle interlayer polarization, which results in a significantly reduced band gap for C4F bilayer as compared to the individual C4F monolayer. With increasing the number of stacked layers, the band gap of C4F nanosheets can be further reduced, leading to a semiconducting-metallic transition. Moreover, the band gap of C4F nanosheets can be feasibly modulated by applying an external electric field. Our results provide new insights on taking advantage of nonbonding interactions to tune the electronic properties of graphene materials.
authors.affiliation: College of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University , Nanjing, Jingsu, 210046, China.
authors.forename: Yafei
authors.initials: Y
authors.lastname: Li
authors.affiliation: Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico , Rio Piedras Campus, San Juan, Puerto Rico 00931.
authors.forename: Bay Allen
authors.initials: BA
authors.lastname: Pantoja
authors.affiliation: Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico , Rio Piedras Campus, San Juan, Puerto Rico 00931.
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen