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Strong Topological States and High Charge Carrier Mobility in Tetraoxa[8]circulene Nanosheets

Artem V. KuklinDepartment of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41556, South KoreaGlib BaryshnikovDepartment of Chemistry and Nanomaterials Science, Bohdan Khmelnytsky National University, 18031, Cherkasy, UkraineBoris F. MinaevDepartment of Chemistry and Nanomaterials Science, Bohdan Khmelnytsky National University, 18031, Cherkasy, UkraineNina IgnatovaDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, 10691 Stockholm, SwedenHans ÅgrenDepartment of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden

2018en

ABI

Annotatsiya

Here we report structural and electronic properties of a new family of two-dimensional covalent metal-free organic frameworks based on tetraoxa[8]circulene with different types of fusing. All nanosheets demonstrate high thermodynamic stability and unique electronic properties depending on the fusing type. Among three types of nanosheets, only two demonstrate semiconducting properties exhibiting 1.37 and 1.84 eV direct band gaps, while another one is found to be a semimetal, which hosts strong topological states and enhances the band gap (∼87 meV) induced by spin–orbit coupling that exceeds by several orders of magnitude that gap in graphene. Tetraoxa[8]circulene-based nanosheets are also predicted to be good organic semiconductors due to a clearly observable quantum confinement effect on the band gap size in oligomers and relatively low effective masses, which result in high carrier mobility. Owing to the versatility of chemical design, these materials have the potential to expand applications beyond those of graphene.

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Identifikatorlar

DOI: 10.1021/acs.jpcc.8b08596

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