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Issue 16, 2014
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Electronic and transport properties of porous graphenes: two-dimensional benzo- and aza-fused π-conjugated-microporous-polymer sheets and boron–nitrogen co-doped derivatives

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Abstract

Inspired by recent successful synthesis of porous frameworks based on aza-fused conjugated-microporous-polymers (Angew. Chem. Int. Ed., 2011, 50, 8753–8757), we investigate electronic and electron transport properties of two-dimensional (2D) benzo-conjugated-microporous-polymer (benzo-CMP) and aza-CMP sheets and their boron-nitrogen (BN) co-doped derivatives using density-functional theory calculations and the non-equilibrium Green's function (NEGF) method. Both benzo-CMP and aza-CMP possess pore diameters about 12 Å and both are semiconductors with a direct bandgap of 0.92 and 1.07 eV, respectively. The BN co-doped derivatives possess smaller bandgaps (0.47 to 0.6 eV). Computed current–voltage (IVb) curves are consistent with the semiconducting properties for all 2D systems. The tunable electronic and electron transport properties via BN co-doping offered by benzo-CMP and aza-CMP may be exploited for applications in low-dimensional electronics.

Graphical abstract: Electronic and transport properties of porous graphenes: two-dimensional benzo- and aza-fused π-conjugated-microporous-polymer sheets and boron–nitrogen co-doped derivatives

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Publication details

The article was received on 28 Nov 2013, accepted on 04 Feb 2014 and first published on 05 Feb 2014


Article type: Paper
DOI: 10.1039/C3TC32363C
Citation: J. Mater. Chem. C, 2014,2, 2902-2907
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    Electronic and transport properties of porous graphenes: two-dimensional benzo- and aza-fused π-conjugated-microporous-polymer sheets and boron–nitrogen co-doped derivatives

    Z. Yang, W. Wu and X. C. Zeng, J. Mater. Chem. C, 2014, 2, 2902
    DOI: 10.1039/C3TC32363C

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

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