Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

Guiling Zhang; Sun Peng; Yan Shang; Zhao-Di Yang; Xiao Cheng Zeng

doi:10.1039/c4tc01906g

Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

Guiling Zhang
, Sun Peng
, Yan Shang
, Zhao-Di Yang
, Xiao Cheng Zeng^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

9 Citations (Scopus)

35 Downloads (CityUHK Scholars)

Abstract

Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)₂@CNT, Fe₂(Cp)₃@CNT, Fe(Cp)₂@BNNT, and Fe₂(Cp)₃@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods. Computed electronic structures of the Fe(Cp)₂@CNT and Fe₂(Cp)₃@CNT nanopeapods suggest that their electric conductivity is primarily contributed by the CNT π channel while the electron hopping from the core Fe(Cp)₂ or Fe₂(Cp)₃ to the sheath CNT may have some contribution to the transport properties. Encapsulating Fe(Cp)₂ into BNNT is more favorable for the electron conduction, owing to the splitting of the BNNT bandgap by the Fe(Cp)₂ state. In contrast, introducing Fe₂(Cp)₃ into the BNNT is not beneficial to the conduction due to intramolecular electron transfer within the core Fe₂(Cp)₃ which can cause a trap effect. Because the transport channels can be changed by the applied bias voltage, the transport properties cannot be solely predicted from the electronic structures of infinite systems alone. For computing transport properties, we use two-probe device model systems with a finite-sized nanopeapod sandwiched between two CNT electrodes. Again, we find that encapsulating either Fe(Cp)₂ or Fe₂(Cp)₃ into CNTs has little effect on the conductivity owing to the strong metallic character of the CNT sheath. Encapsulating Fe(Cp)₂ into BNNTs can notably enhance electron conducting due to electron hopping from the core Fe(Cp)₂ to the sheath BNNT. Encapsulating Fe₂(Cp)₃ into BNNTs, however, has little effect on the electron conductivity of BNNT nanopeapods due to the trap effect of the longer guest molecules. Hence, the length of guest molecules can effectively tune electronic and transport properties of the BNNT nanopeapods.

Original language	English
Pages (from-to)	10017-10030
Journal	Journal of Materials Chemistry C
Volume	2
Issue number	46
DOIs	https://doi.org/10.1039/c4tc01906g
Publication status	Published - 14 Dec 2014
Externally published	Yes

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@article{716cee30d6644c43bf31f96d6e86c294,

title = "Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods",

abstract = "Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)2@CNT, Fe2(Cp)3@CNT, Fe(Cp)2@BNNT, and Fe2(Cp)3@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods. Computed electronic structures of the Fe(Cp)2@CNT and Fe2(Cp)3@CNT nanopeapods suggest that their electric conductivity is primarily contributed by the CNT π channel while the electron hopping from the core Fe(Cp)2 or Fe2(Cp)3 to the sheath CNT may have some contribution to the transport properties. Encapsulating Fe(Cp)2 into BNNT is more favorable for the electron conduction, owing to the splitting of the BNNT bandgap by the Fe(Cp)2 state. In contrast, introducing Fe2(Cp)3 into the BNNT is not beneficial to the conduction due to intramolecular electron transfer within the core Fe2(Cp)3 which can cause a trap effect. Because the transport channels can be changed by the applied bias voltage, the transport properties cannot be solely predicted from the electronic structures of infinite systems alone. For computing transport properties, we use two-probe device model systems with a finite-sized nanopeapod sandwiched between two CNT electrodes. Again, we find that encapsulating either Fe(Cp)2 or Fe2(Cp)3 into CNTs has little effect on the conductivity owing to the strong metallic character of the CNT sheath. Encapsulating Fe(Cp)2 into BNNTs can notably enhance electron conducting due to electron hopping from the core Fe(Cp)2 to the sheath BNNT. Encapsulating Fe2(Cp)3 into BNNTs, however, has little effect on the electron conductivity of BNNT nanopeapods due to the trap effect of the longer guest molecules. Hence, the length of guest molecules can effectively tune electronic and transport properties of the BNNT nanopeapods.",

author = "Guiling Zhang and Sun Peng and Yan Shang and Zhao-Di Yang and Zeng, \{Xiao Cheng\}",

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AU - Zhang, Guiling

AU - Peng, Sun

AU - Shang, Yan

AU - Yang, Zhao-Di

AU - Zeng, Xiao Cheng

N1 - 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 [email protected].

PY - 2014/12/14

Y1 - 2014/12/14

N2 - Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)2@CNT, Fe2(Cp)3@CNT, Fe(Cp)2@BNNT, and Fe2(Cp)3@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods. Computed electronic structures of the Fe(Cp)2@CNT and Fe2(Cp)3@CNT nanopeapods suggest that their electric conductivity is primarily contributed by the CNT π channel while the electron hopping from the core Fe(Cp)2 or Fe2(Cp)3 to the sheath CNT may have some contribution to the transport properties. Encapsulating Fe(Cp)2 into BNNT is more favorable for the electron conduction, owing to the splitting of the BNNT bandgap by the Fe(Cp)2 state. In contrast, introducing Fe2(Cp)3 into the BNNT is not beneficial to the conduction due to intramolecular electron transfer within the core Fe2(Cp)3 which can cause a trap effect. Because the transport channels can be changed by the applied bias voltage, the transport properties cannot be solely predicted from the electronic structures of infinite systems alone. For computing transport properties, we use two-probe device model systems with a finite-sized nanopeapod sandwiched between two CNT electrodes. Again, we find that encapsulating either Fe(Cp)2 or Fe2(Cp)3 into CNTs has little effect on the conductivity owing to the strong metallic character of the CNT sheath. Encapsulating Fe(Cp)2 into BNNTs can notably enhance electron conducting due to electron hopping from the core Fe(Cp)2 to the sheath BNNT. Encapsulating Fe2(Cp)3 into BNNTs, however, has little effect on the electron conductivity of BNNT nanopeapods due to the trap effect of the longer guest molecules. Hence, the length of guest molecules can effectively tune electronic and transport properties of the BNNT nanopeapods.

AB - Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)2@CNT, Fe2(Cp)3@CNT, Fe(Cp)2@BNNT, and Fe2(Cp)3@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods. Computed electronic structures of the Fe(Cp)2@CNT and Fe2(Cp)3@CNT nanopeapods suggest that their electric conductivity is primarily contributed by the CNT π channel while the electron hopping from the core Fe(Cp)2 or Fe2(Cp)3 to the sheath CNT may have some contribution to the transport properties. Encapsulating Fe(Cp)2 into BNNT is more favorable for the electron conduction, owing to the splitting of the BNNT bandgap by the Fe(Cp)2 state. In contrast, introducing Fe2(Cp)3 into the BNNT is not beneficial to the conduction due to intramolecular electron transfer within the core Fe2(Cp)3 which can cause a trap effect. Because the transport channels can be changed by the applied bias voltage, the transport properties cannot be solely predicted from the electronic structures of infinite systems alone. For computing transport properties, we use two-probe device model systems with a finite-sized nanopeapod sandwiched between two CNT electrodes. Again, we find that encapsulating either Fe(Cp)2 or Fe2(Cp)3 into CNTs has little effect on the conductivity owing to the strong metallic character of the CNT sheath. Encapsulating Fe(Cp)2 into BNNTs can notably enhance electron conducting due to electron hopping from the core Fe(Cp)2 to the sheath BNNT. Encapsulating Fe2(Cp)3 into BNNTs, however, has little effect on the electron conductivity of BNNT nanopeapods due to the trap effect of the longer guest molecules. Hence, the length of guest molecules can effectively tune electronic and transport properties of the BNNT nanopeapods.

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JO - Journal of Materials Chemistry C

JF - Journal of Materials Chemistry C

IS - 46

ER -

Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

Abstract

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