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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

11 Scopus Citations
View graph of relations



Original languageEnglish
Pages (from-to)9637-9649
Journal / PublicationJournal of Materials Chemistry C
Issue number37
Publication statusPublished - 18 Aug 2015
Externally publishedYes


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.

Bibliographic Note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to lbscholars@cityu.edu.hk.