Issue 37, 2015

Electronic and transport properties of porous graphene sheets and nanoribbons: benzo-CMPs and BN codoped derivatives

Abstract

We investigate the electronic and electron transport properties of a series of 2D porous n-benzo-CMP (CMP refers to π-conjugated microporous polymer) sheets with different pore sizes n and their boron-nitride (BN) codoped derivatives, BN-n-benzo-CMPs, as well as one-dimensional (1D) porous graphene nanoribbons (p-GNRs) tailored from n-benzo-CMPs and BN-n-benzo-CMPs using density-functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. We find that the n-benzo-CMP and BN-n-benzo-CMP (n = 3, 4, 5) sheets are all semiconductors with direct band gaps (0.57–1.75 eV). Their band gap decreases with increasing pore size n. In addition, the 1D armchair and zigzag p-GNRs tailored from 2D n-benzo-CMP and BN-n-benzo-CMP (n = 3, 4, 5) sheets are all semiconductors with their band gaps ranging from 0.19 to 2.0 eV. BN codoping, pore size (n), and the width of nanoribbons (w) can all be used to tune the band gap of either 2D porous graphenes or their corresponding 1D p-GNRs. Computed current–voltage (I–Vb) curves are consistent with the semiconducting properties and suggest that both BN-3-benzo-CMPs and BN-p-3ZGNRs (w = 4) can be exploited for applications in low-dimensional electronics.

Graphical abstract: Electronic and transport properties of porous graphene sheets and nanoribbons: benzo-CMPs and BN codoped derivatives

Supplementary files

Article information

Article type
Paper
Submitted
01 Jul 2015
Accepted
18 Aug 2015
First published
18 Aug 2015

J. Mater. Chem. C, 2015,3, 9637-9649

Author version available

Electronic and transport properties of porous graphene sheets and nanoribbons: benzo-CMPs and BN codoped derivatives

S. Li, Z. Yang, G. Zhang and X. C. Zeng, J. Mater. Chem. C, 2015, 3, 9637 DOI: 10.1039/C5TC01954K

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