Comparative investigation of electronic transport across three-dimensional nanojunctions
Abstract
We show the thickness-dependent transition from metallic conduction to tunneling in three-dimensional (3D) Ag/Si/Ag nanojunctions through layer-by-layer electronic structure and quantum transport calculations. The transmission coefficients are calculated quantum mechanically within the framework of density functional theory in conjunction with nonequilibrium Green's function techniques. Thin junctions show nearly metallic character with no energy gap opening in Si layers due to the metal-induced interface states, and the transmission is independent of the stacking order of Si layers. An energy gap reemerges for Si layers deeply buried within thick junction, and the decay rate of transmission in this insulating region depends on the stacking order. Complex band analysis indicates that the decay of transmission is not determined by a single exponential constant but also depends on the available number of evanescent states. Calculating the electric resistance from the transmission coefficient requires a 3D generalization of the Landauer formula, which is not unique. We examine two approaches, the Landauer-Büttiker formula, with and without subtraction of the Sharvin resistance, and a semiclassical Boltzmann equation with boundary conditions defined by the transmission coefficients at the junction. We identify an empirical upper limit of ~0.05 per channel in the transmission coefficient, below which the Landauer-Büttiker formulamore »
- Authors:
-
- Univ. of Florida, Gainesville, FL (United States)
- Publication Date:
- Research Org.:
- Univ. of Florida, Gainesville, FL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1535863
- Alternate Identifier(s):
- OSTI ID: 1342813
- Grant/Contract Number:
- FG02-02ER45995
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 95; Journal Issue: 8; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics; Electrical conductivity; Boltzmann theory; Landauer formula
Citation Formats
Wang, Yun-Peng, Zhang, X. -G., Fry, J. N., and Cheng, Hai-Ping. Comparative investigation of electronic transport across three-dimensional nanojunctions. United States: N. p., 2017.
Web. doi:10.1103/physrevb.95.085303.
Wang, Yun-Peng, Zhang, X. -G., Fry, J. N., & Cheng, Hai-Ping. Comparative investigation of electronic transport across three-dimensional nanojunctions. United States. https://doi.org/10.1103/physrevb.95.085303
Wang, Yun-Peng, Zhang, X. -G., Fry, J. N., and Cheng, Hai-Ping. Tue .
"Comparative investigation of electronic transport across three-dimensional nanojunctions". United States. https://doi.org/10.1103/physrevb.95.085303. https://www.osti.gov/servlets/purl/1535863.
@article{osti_1535863,
title = {Comparative investigation of electronic transport across three-dimensional nanojunctions},
author = {Wang, Yun-Peng and Zhang, X. -G. and Fry, J. N. and Cheng, Hai-Ping},
abstractNote = {We show the thickness-dependent transition from metallic conduction to tunneling in three-dimensional (3D) Ag/Si/Ag nanojunctions through layer-by-layer electronic structure and quantum transport calculations. The transmission coefficients are calculated quantum mechanically within the framework of density functional theory in conjunction with nonequilibrium Green's function techniques. Thin junctions show nearly metallic character with no energy gap opening in Si layers due to the metal-induced interface states, and the transmission is independent of the stacking order of Si layers. An energy gap reemerges for Si layers deeply buried within thick junction, and the decay rate of transmission in this insulating region depends on the stacking order. Complex band analysis indicates that the decay of transmission is not determined by a single exponential constant but also depends on the available number of evanescent states. Calculating the electric resistance from the transmission coefficient requires a 3D generalization of the Landauer formula, which is not unique. We examine two approaches, the Landauer-Büttiker formula, with and without subtraction of the Sharvin resistance, and a semiclassical Boltzmann equation with boundary conditions defined by the transmission coefficients at the junction. We identify an empirical upper limit of ~0.05 per channel in the transmission coefficient, below which the Landauer-Büttiker formula without the Sharvin resistance correction remains a good approximation. In the high transmission limit, the Landauer-Büttiker formula with Sharvin correction and the semiclassical Boltzmann method reach fair agreement.},
doi = {10.1103/physrevb.95.085303},
journal = {Physical Review B},
number = 8,
volume = 95,
place = {United States},
year = {Tue Feb 07 00:00:00 EST 2017},
month = {Tue Feb 07 00:00:00 EST 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 2 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Electronic Transport in Mesoscopic Systems
book, January 2013
- Datta, Supriyo
- Cambridge University Press
Substrate-Induced Symmetry Breaking in Silicene
journal, February 2013
- Lin, Chun-Liang; Arafune, Ryuichi; Kawahara, Kazuaki
- Physical Review Letters, Vol. 110, Issue 7
Complex Band Structure and Tunneling through Ferromagnet Insulator Ferromagnet Junctions
journal, July 2000
- Mavropoulos, Ph.; Papanikolaou, N.; Dederichs, P. H.
- Physical Review Letters, Vol. 85, Issue 5
Phonon Dispersion of an Epitaxial Monolayer Film of Hexagonal Boron Nitride on Ni(111)
journal, December 1997
- Rokuta, E.; Hasegawa, Y.; Suzuki, K.
- Physical Review Letters, Vol. 79, Issue 23
The Fermi Surface in a Magnetic Metal–Insulator Interface
journal, April 2002
- Greber, T.; AuwÄRter, W.; Hoesch, M.
- Surface Review and Letters, Vol. 09, Issue 02
First-principles investigation of a monolayer of on
journal, September 2005
- Che, J. G.; Cheng, Hai-Ping
- Physical Review B, Vol. 72, Issue 11
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Density functional theory investigation of the geometric and spintronic structure of h -BN/Ni(111) in view of photoemission and STM experiments
journal, August 2003
- Grad, G. B.; Blaha, P.; Schwarz, K.
- Physical Review B, Vol. 68, Issue 8
Solution to the Boltzmann equation for layered systems for current perpendicular to the planes
journal, May 2000
- Butler, W. H.; Zhang, X. -G.; MacLaren, J. M.
- Journal of Applied Physics, Vol. 87, Issue 9
Experimental Evidence for Epitaxial Silicene on Diboride Thin Films
journal, June 2012
- Fleurence, Antoine; Friedlein, Rainer; Ozaki, Taisuke
- Physical Review Letters, Vol. 108, Issue 24
Resistance of Ag-silicene-Ag junctions: A combined nonequilibrium Green's function and Boltzmann transport study
journal, September 2013
- Wang, Yun-Peng; Fry, J. N.; Cheng, Hai-Ping
- Physical Review B, Vol. 88, Issue 12
Scanning tunnelling microscopy and spectroscopy of ultra-flat graphene on hexagonal boron nitride
journal, February 2011
- Xue, Jiamin; Sanchez-Yamagishi, Javier; Bulmash, Danny
- Nature Materials, Vol. 10, Issue 4
Absence and presence of Dirac electrons in silicene on substrates
journal, June 2013
- Guo, Zhi-Xin; Furuya, Shinnosuke; Iwata, Jun-ichi
- Physical Review B, Vol. 87, Issue 23
Ultrahigh Strength and High Electrical Conductivity in Copper
journal, April 2004
- Lu, L.
- Science, Vol. 304, Issue 5669
Silicene beyond mono-layers—different stacking configurations and their properties
journal, January 2013
- Kamal, C.; Chakrabarti, Aparna; Banerjee, Arup
- Journal of Physics: Condensed Matter, Vol. 25, Issue 8
Electronic structure of silicon-based nanostructures
journal, August 2007
- Guzmán-Verri, Gian G.; Lew Yan Voon, L. C.
- Physical Review B, Vol. 76, Issue 7
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Large Discrete Resistance Jump at Grain Boundary in Copper Nanowire
journal, August 2010
- Kim, Tae-Hwan; Zhang, X. -G.; Nicholson, Don M.
- Nano Letters, Vol. 10, Issue 8
Absence of a Dirac cone in silicene on Ag(111): First-principles density functional calculations with a modified effective band structure technique
journal, June 2013
- Wang, Yun-Peng; Cheng, Hai-Ping
- Physical Review B, Vol. 87, Issue 24
Theoretical possibility of stage corrugation in Si and Ge analogs of graphite
journal, November 1994
- Takeda, Kyozaburo; Shiraishi, Kenji
- Physical Review B, Vol. 50, Issue 20
Origin of Dirac-cone-like features in silicon structures on Ag(111) and Ag(110)
journal, September 2013
- Gori, Paola; Pulci, Olivia; Ronci, Fabio
- Journal of Applied Physics, Vol. 114, Issue 11
Calculated Resistances of Single Grain Boundaries in Copper
journal, October 2014
- César, Mathieu; Liu, Dongping; Gall, Daniel
- Physical Review Applied, Vol. 2, Issue 4
First-principles based matrix Green's function approach to molecular electronic devices: general formalism
journal, August 2002
- Xue, Yongqiang; Datta, Supriyo; Ratner, Mark A.
- Chemical Physics, Vol. 281, Issue 2-3
Silicon and III-V compound nanotubes: Structural and electronic properties
journal, August 2005
- Durgun, E.; Tongay, S.; Ciraci, S.
- Physical Review B, Vol. 72, Issue 7
All-Metallic Vertical Transistors Based on Stacked Dirac Materials
journal, November 2014
- Wang, Yangyang; Ni, Zeyuan; Liu, Qihang
- Advanced Functional Materials, Vol. 25, Issue 1
Absence of Dirac Electrons in Silicene on Ag(111) Surfaces
journal, June 2013
- Guo, Zhi-Xin; Furuya, Shinnosuke; Iwata, Jun-ichi
- Journal of the Physical Society of Japan, Vol. 82, Issue 6
Boron nitride substrates for high-quality graphene electronics
journal, August 2010
- Dean, C. R.; Young, A. F.; Meric, I.
- Nature Nanotechnology, Vol. 5, Issue 10, p. 722-726
Theory of semiconductor heterojunctions: The role of quantum dipoles
journal, October 1984
- Tersoff, J.
- Physical Review B, Vol. 30, Issue 8
Density-functional method for nonequilibrium electron transport
journal, March 2002
- Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo
- Physical Review B, Vol. 65, Issue 16, Article No. 165401
The quasiparticle band dispersion in epitaxial multilayer silicene
journal, August 2013
- De Padova, Paola; Avila, Jose; Resta, Andrea
- Journal of Physics: Condensed Matter, Vol. 25, Issue 38
Quantum delta -dimensional Landauer formula
journal, March 1981
- Azbel, M. Ya
- Journal of Physics C: Solid State Physics, Vol. 14, Issue 9
Hexagonal boron nitride is an indirect bandgap semiconductor
journal, January 2016
- Cassabois, G.; Valvin, P.; Gil, B.
- Nature Photonics, Vol. 10, Issue 4
Ni(111) graphene -BN junctions as ideal spin injectors
journal, October 2011
- Karpan, V. M.; Khomyakov, P. A.; Giovannetti, G.
- Physical Review B, Vol. 84, Issue 15
Efficient pseudopotentials for plane-wave calculations
journal, January 1991
- Troullier, N.; Martins, José Luriaas
- Physical Review B, Vol. 43, Issue 3
Evidence for hybrid surface metallic band in (4 × 4) silicene on Ag(111)
journal, December 2013
- Tsoutsou, D.; Xenogiannopoulou, E.; Golias, E.
- Applied Physics Letters, Vol. 103, Issue 23
Vertical field-effect transistor based on graphene–WS2 heterostructures for flexible and transparent electronics
journal, December 2012
- Georgiou, Thanasis; Jalil, Rashid; Belle, Branson D.
- Nature Nanotechnology, Vol. 8, Issue 2
XPD and STM investigation of hexagonal boron nitride on Ni(111)
journal, June 1999
- Auwärter, W.; Kreutz, T. J.; Greber, T.
- Surface Science, Vol. 429, Issue 1-3
Schottky barriers and semiconductor band structures
journal, November 1985
- Tersoff, J.
- Physical Review B, Vol. 32, Issue 10
Buckled Silicene Formation on Ir(111)
journal, January 2013
- Meng, Lei; Wang, Yeliang; Zhang, Lizhi
- Nano Letters, Vol. 13, Issue 2, p. 685-690
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Growth and structural properties of silicene at multilayer coverage
journal, April 2014
- Salomon, E.; El Ajjouri, R.; Lay, G. Le
- Journal of Physics: Condensed Matter, Vol. 26, Issue 18
Strong Light-Matter Interactions in Heterostructures of Atomically Thin Films
journal, May 2013
- Britnell, L.; Ribeiro, R. M.; Eckmann, A.
- Science, Vol. 340, Issue 6138
New method for a scaling theory of localization
journal, October 1980
- Anderson, P. W.; Thouless, D. J.; Abrahams, E.
- Physical Review B, Vol. 22, Issue 8
Van der Waals heterostructures
journal, July 2013
- Geim, A. K.; Grigorieva, I. V.
- Nature, Vol. 499, Issue 7459, p. 419-425
The SIESTA method for ab initio order- N materials simulation
journal, March 2002
- Soler, José M.; Artacho, Emilio; Gale, Julian D.
- Journal of Physics: Condensed Matter, Vol. 14, Issue 11
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium
journal, June 2009
- Cahangirov, S.; Topsakal, M.; Aktürk, E.
- Physical Review Letters, Vol. 102, Issue 23
Evidence for Dirac Fermions in a Honeycomb Lattice Based on Silicon
journal, August 2012
- Chen, Lan; Liu, Cheng-Cheng; Feng, Baojie
- Physical Review Letters, Vol. 109, Issue 5
Structural tristability and deep Dirac states in bilayer silicene on Ag(111) surfaces
journal, April 2014
- Guo, Zhi-Xin; Oshiyama, Atsushi
- Physical Review B, Vol. 89, Issue 15
Body-Centered Tetragonal : A Viable Carbon Allotrope
journal, March 2010
- Umemoto, Koichiro; Wentzcovitch, Renata M.; Saito, Susumu
- Physical Review Letters, Vol. 104, Issue 12
Plane-wave transport method for low-symmetry lattices and its application
journal, August 2012
- Srivastava, Manoj K.; Wang, Yan; Zhang, X. -G.
- Physical Review B, Vol. 86, Issue 7
Derivation of the Landauer conductance formula
journal, September 1981
- Langreth, David C.; Abrahams, Elihu
- Physical Review B, Vol. 24, Issue 6
New method for scaling theory of localization. II. Multichannel theory of a "wire" and possible extension to higher dimensionality
journal, May 1981
- Anderson, P. W.
- Physical Review B, Vol. 23, Issue 10
First-principles simulations of a graphene-based field-effect transistor
journal, June 2015
- Wang, Yun-Peng; Cheng, Hai-Ping
- Physical Review B, Vol. 91, Issue 24
Ab initio modeling of quantum transport properties of molecular electronic devices
journal, June 2001
- Taylor, Jeremy; Guo, Hong; Wang, Jian
- Physical Review B, Vol. 63, Issue 24
Magnetoresistive junctions based on epitaxial graphene and hexagonal boron nitride
journal, July 2009
- Yazyev, Oleg V.; Pasquarello, Alfredo
- Physical Review B, Vol. 80, Issue 3
Generalized many-channel conductance formula with application to small rings
journal, May 1985
- Büttiker, M.; Imry, Y.; Landauer, R.
- Physical Review B, Vol. 31, Issue 10
Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures
journal, February 2012
- Britnell, L.; Gorbachev, R. V.; Jalil, R.
- Science, Vol. 335, Issue 6071
Synthesis and electrical conductivity of multilayer silicene
journal, January 2014
- Vogt, P.; Capiod, P.; Berthe, M.
- Applied Physics Letters, Vol. 104, Issue 2
Modified Broyden’s method for accelerating convergence in self-consistent calculations
journal, December 1988
- Johnson, D. D.
- Physical Review B, Vol. 38, Issue 18
Structure determination of multilayer silicene grown on Ag(111) films by electron diffraction: Evidence for Ag segregation at the surface
journal, June 2014
- Shirai, Terufusa; Shirasawa, Tetsuroh; Hirahara, Toru
- Physical Review B, Vol. 89, Issue 24
A subthermionic tunnel field-effect transistor with an atomically thin channel
journal, September 2015
- Sarkar, Deblina; Xie, Xuejun; Liu, Wei
- Nature, Vol. 526, Issue 7571
Evidence of Dirac fermions in multilayer silicene
journal, April 2013
- De Padova, Paola; Vogt, Patrick; Resta, Andrea
- Applied Physics Letters, Vol. 102, Issue 16
Generalized Bloch theorem for complex periodic potentials: A powerful application to quantum transport calculations
journal, July 2007
- Zhang, X. -G.; Varga, Kalman; Pantelides, Sokrates T.
- Physical Review B, Vol. 76, Issue 3
Landauer conductance in the diffusive regime
journal, April 1997
- Zhang, X. -G.; Butler, W. H.
- Physical Review B, Vol. 55, Issue 16
Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon
journal, April 2012
- Vogt, Patrick; De Padova, Paola; Quaresima, Claudio
- Physical Review Letters, Vol. 108, Issue 15
Highly efficient gate-tunable photocurrent generation in vertical heterostructures of layered materials
journal, October 2013
- Yu, Woo Jong; Liu, Yuan; Zhou, Hailong
- Nature Nanotechnology, Vol. 8, Issue 12
An ab initio investigation on boundary resistance for metallic grains
journal, August 2010
- Zhou, Ben-hu; Xu, Y.; Wang, S.
- Solid State Communications, Vol. 150, Issue 29-30
Ultimate thin vertical p–n junction composed of two-dimensional layered molybdenum disulfide
journal, March 2015
- Li, Hua-Min; Lee, Daeyeong; Qu, Deshun
- Nature Communications, Vol. 6, Issue 1
Determining adsorbate structures from substrate emission X-ray photoelectron diffraction
journal, January 2001
- Muntwiler, Matthias; Auwärter, Willi; Baumberger, Felix
- Surface Science, Vol. 472, Issue 1-2
Ultra-thin epitaxial films of graphite and hexagonal boron nitride on solid surfaces
journal, January 1997
- Oshima, Chuhei; Nagashima, Ayato
- Journal of Physics: Condensed Matter, Vol. 9, Issue 1