TY - JOUR
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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U2 - 10.1021/acs.jpcc.5b11235
DO - 10.1021/acs.jpcc.5b11235
M3 - Article
AN - SCOPUS:84960145250
SN - 1932-7447
VL - 120
SP - 4605
EP - 4611
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 8
ER -