Stability and properties of 2D porous nanosheets based on tetraoxa[8]circulene analogues

Two-dimensional porous nanosheets based on tetraoxa[8]circulene and its analogue are theoretically studied using first principles calculations focusing on their thermal stability and mechanical, electronic, optical and thermoelectric properties. It is found that the nanosheets composed of tetraoxa[8...

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Bibliographic Details
Published in:Nanoscale 2014-12, Vol.6 (24), p.14962-1497
Main Authors: Yu, Jiabing, Sun, Qiang, Kawazoe, Y, Jena, Puru
Format: Article
Language:English
Subjects:
Electronics
Graphene
Mathematical analysis
Modulus of elasticity
Nanostructure
Semiconductors
Thermoelectricity
Two dimensional
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Summary:Two-dimensional porous nanosheets based on tetraoxa[8]circulene and its analogue are theoretically studied using first principles calculations focusing on their thermal stability and mechanical, electronic, optical and thermoelectric properties. It is found that the nanosheets composed of tetraoxa[8]circulene (TO8C) and tetraaza[8]circulene (TA8C) are thermodynamically and kinetically stable. Both sheets show anisotropic Young's moduli corresponding to tetragonal symmetry. However, due to their porosity, the Young's moduli of both sheets are much smaller than that of graphene. Electronic structure calculations indicate that both TO8C and TA8C nanosheets are direct semiconductors with a band gap of 1.92 eV and 1.83 eV respectively, and they can adsorb strongly visible light and exhibit a huge Seebeck coefficient. Thus they can be promising candidates for solar and thermoelectric applications. Stable porous TO8C and TA8C sheets are beyond those based on porphyrin and phthalocyanine, exhibiting excellent mechanical, electronic, optical and thermoelectric properties.
ISSN:2040-3364
2040-3372
DOI:10.1039/c4nr05037a