title: Molecular charge transfer by adsorbing TCNQ/TTF molecules via π-π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.
abstract: By means of first-principles computations, we first propose a simple and effective strategy through the molecular charge transfer via noncovalent π-π interaction to modulate the electronic and magnetic properties of zigzag SiC nanoribbons (zSiCNRs). This charge transfer is induced by adsorbing the electron-withdrawing/donating tetracyanoquinodimethane (TCNQ) or tetrathiafulvalene (TTF) molecules on the surface of the pristine zSiCNR. It is revealed that all the TCNQ- and TTF-modified zSiCNR-systems can exhibit considerable adsorption energies in the range from -137.2 to -184.0 kJ mol(-1) and from -71.3 to -76.9 kJ mol(-1), respectively, indicating that these zSiCNR-complexes possess high structure stabilities. This kind of a molecular charge transfer via π-π interaction can break the magnetic degeneracy of zSiCNRs, and the sole ferromagnetic (FM) metallicity and even antiferromagnetic (AFM) half-metallicity can be achieved. These intriguing findings will be advantageous for promoting SiC-based nanomaterials in the application of spintronics and multifunctional nanodevices in the near future.
authors.affiliation: The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. yugt@jlu.edu.cn xychwei@gmail.com.
authors.forename: Dan
authors.initials: D
authors.lastname: Liu
authors.forename: Guangtao
authors.initials: G
authors.lastname: Yu
authors.forename: Yuanhui
authors.initials: Y
authors.lastname: Sun
authors.forename: Xuri
authors.initials: X
authors.lastname: Huang
authors.forename: Jia
authors.initials: J
authors.lastname: Guan
authors.forename: Hui
authors.initials: H
authors.lastname: Zhang
authors.forename: Hui
authors.initials: H
authors.lastname: Li
authors.forename: Wei
authors.initials: W
authors.lastname: Chen