Two-Dimensional γ-Graphyne Suspended on Si(111): A Hybrid Device

Aldilene Saraiva-Souza; Manuel Smeu; Lei Zhang; Mark A. Ratner; Hong Guo

doi:10.1021/acs.jpcc.5b11235

Two-Dimensional γ-Graphyne Suspended on Si(111): A Hybrid Device

Aldilene Saraiva-Souza^*, Manuel Smeu, Lei Zhang, Mark A. Ratner, Hong Guo

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

Graphynes (GYs) are a new class of two-dimensional (2D) carbon allotrope materials that are similar to graphene but with C₂ units inserted into certain bonds to produce physical properties distinct from those of graphene. In this work, atomic, electronic, and quantum transport properties of γ-GY-a particular type of graphyne-absorbed on the silicon (111) surface are investigated from atomistic first principles. γ-GY possesses an intrinsic direct band gap, and when interacting with the Si(111), interesting subgap electronic structure is induced to mediate charge transport. In particular, the transmission spectra of the γ-GY/Si(111) hybrid device have a high broad peak at the Fermi level due to hybridization. For γ-GY/Si(111) transport junctions having a finite length trench underneath the γ-GY, substantial charge conduction can still occur through the γ-GY bridge. Nonequilibrium calculations suggest that the hybrid 2D γ-GY/Si(111) transport junction is highly controllable by external voltages.

Original language	English (US)
Pages (from-to)	4605-4611
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	8
DOIs	https://doi.org/10.1021/acs.jpcc.5b11235
State	Published - Mar 3 2016

Funding

We thank Prof. Dmitrii F. Perepichka for valuable suggestions and critical feedback. A.S.-S. acknowledges the Brazilian agency CNPq for the postdoctoral program fellowship (process 246199/2012-1). We gratefully acknowledge FQRTN-Team funding and financial support by NSERC of Canada (H.G.). We also thank CalculQuebec and Compute Canada for computation facilities.The work at Northwestern was sponsored by the chemistry division of the NSF.

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1021/acs.jpcc.5b11235

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title = "Two-Dimensional γ-Graphyne Suspended on Si(111): A Hybrid Device",

abstract = "Graphynes (GYs) are a new class of two-dimensional (2D) carbon allotrope materials that are similar to graphene but with C2 units inserted into certain bonds to produce physical properties distinct from those of graphene. In this work, atomic, electronic, and quantum transport properties of γ-GY-a particular type of graphyne-absorbed on the silicon (111) surface are investigated from atomistic first principles. γ-GY possesses an intrinsic direct band gap, and when interacting with the Si(111), interesting subgap electronic structure is induced to mediate charge transport. In particular, the transmission spectra of the γ-GY/Si(111) hybrid device have a high broad peak at the Fermi level due to hybridization. For γ-GY/Si(111) transport junctions having a finite length trench underneath the γ-GY, substantial charge conduction can still occur through the γ-GY bridge. Nonequilibrium calculations suggest that the hybrid 2D γ-GY/Si(111) transport junction is highly controllable by external voltages.",

author = "Aldilene Saraiva-Souza and Manuel Smeu and Lei Zhang and Ratner, {Mark A.} and Hong Guo",

note = "Funding Information: We thank Prof. Dmitrii F. Perepichka for valuable suggestions and critical feedback. A.S.-S. acknowledges the Brazilian agency CNPq for the postdoctoral program fellowship (process 246199/2012-1). We gratefully acknowledge FQRTN-Team funding and financial support by NSERC of Canada (H.G.). We also thank CalculQuebec and Compute Canada for computation facilities.The work at Northwestern was sponsored by the chemistry division of the NSF. Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",

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doi = "10.1021/acs.jpcc.5b11235",

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T1 - Two-Dimensional γ-Graphyne Suspended on Si(111)

T2 - A Hybrid Device

AU - Saraiva-Souza, Aldilene

AU - Smeu, Manuel

AU - Zhang, Lei

AU - Ratner, Mark A.

AU - Guo, Hong

N1 - Funding Information: We thank Prof. Dmitrii F. Perepichka for valuable suggestions and critical feedback. A.S.-S. acknowledges the Brazilian agency CNPq for the postdoctoral program fellowship (process 246199/2012-1). We gratefully acknowledge FQRTN-Team funding and financial support by NSERC of Canada (H.G.). We also thank CalculQuebec and Compute Canada for computation facilities.The work at Northwestern was sponsored by the chemistry division of the NSF. Publisher Copyright: © 2016 American Chemical Society.

PY - 2016/3/3

Y1 - 2016/3/3

N2 - Graphynes (GYs) are a new class of two-dimensional (2D) carbon allotrope materials that are similar to graphene but with C2 units inserted into certain bonds to produce physical properties distinct from those of graphene. In this work, atomic, electronic, and quantum transport properties of γ-GY-a particular type of graphyne-absorbed on the silicon (111) surface are investigated from atomistic first principles. γ-GY possesses an intrinsic direct band gap, and when interacting with the Si(111), interesting subgap electronic structure is induced to mediate charge transport. In particular, the transmission spectra of the γ-GY/Si(111) hybrid device have a high broad peak at the Fermi level due to hybridization. For γ-GY/Si(111) transport junctions having a finite length trench underneath the γ-GY, substantial charge conduction can still occur through the γ-GY bridge. Nonequilibrium calculations suggest that the hybrid 2D γ-GY/Si(111) transport junction is highly controllable by external voltages.

AB - Graphynes (GYs) are a new class of two-dimensional (2D) carbon allotrope materials that are similar to graphene but with C2 units inserted into certain bonds to produce physical properties distinct from those of graphene. In this work, atomic, electronic, and quantum transport properties of γ-GY-a particular type of graphyne-absorbed on the silicon (111) surface are investigated from atomistic first principles. γ-GY possesses an intrinsic direct band gap, and when interacting with the Si(111), interesting subgap electronic structure is induced to mediate charge transport. In particular, the transmission spectra of the γ-GY/Si(111) hybrid device have a high broad peak at the Fermi level due to hybridization. For γ-GY/Si(111) transport junctions having a finite length trench underneath the γ-GY, substantial charge conduction can still occur through the γ-GY bridge. Nonequilibrium calculations suggest that the hybrid 2D γ-GY/Si(111) transport junction is highly controllable by external voltages.

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Two-Dimensional γ-Graphyne Suspended on Si(111): A Hybrid Device

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UN SDGs

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