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

Zhao Di Yang, Wenzhi Wu, Xiao Cheng Zeng

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10 Citations (Scopus)

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 (I-Vb) 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.

Original languageEnglish (US)
Pages (from-to)2902-2907
Number of pages6
JournalJournal of Materials Chemistry C
Volume2
Issue number16
DOIs
StatePublished - Apr 28 2014

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Boron
Cytidine Monophosphate
Electronic properties
Transport properties
Polymers
Nitrogen
Derivatives
Electron transport properties
Energy gap
Green's function
Density functional theory
Electronic equipment
Doping (additives)
Semiconductor materials
Electric potential

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

Cite this

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title = "Electronic and transport properties of porous graphenes: Two-dimensional benzo- and aza-fused π-conjugated-microporous-polymer sheets and boron-nitrogen co-doped derivatives",
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 {\AA} 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 (I-Vb) 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.",
author = "Yang, {Zhao Di} and Wenzhi Wu and Zeng, {Xiao Cheng}",
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AU - Wu, Wenzhi

AU - Zeng, Xiao Cheng

PY - 2014/4/28

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N2 - 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 (I-Vb) 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.

AB - 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 (I-Vb) 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.

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