skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier

Abstract

Two-dimensional (2D) semiconductors have shown great potential for electronic and optoelectronic applications. However, their development is limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals because of the effect of strong Fermi level pinning (FLP). We show that this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interactions. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently, the SB becomes tunable and can vanish with proper 2D metals (for example, H-NbS2). This work not only offers new insights into the fundamental properties of heterojunctions but also uncovers the great potential of 2D metals for device applications.

Authors:
 [1];  [1];  [2]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States); Beijing Computational Science Research Center (China)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE SunShot Foundational Program to Advance Cell Efficiency (F-PACE)
OSTI Identifier:
1249399
Report Number(s):
NREL/JA-5J00-66053
Journal ID: ISSN 2375-2548
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Accepted Manuscript
Journal Name:
Science Advances
Additional Journal Information:
Journal Volume: 2; Journal Issue: 4; Related Information: Science Advances; Journal ID: ISSN 2375-2548
Publisher:
AAAS
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 2D semiconductors; 2D metals; Fermi-level pinning; Schottky barrier; atomistic simulations

Citation Formats

Liu, Yuanyue, Stradins, Paul, and Wei, Su -Huai. Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier. United States: N. p., 2016. Web. doi:10.1126/sciadv.1600069.
Liu, Yuanyue, Stradins, Paul, & Wei, Su -Huai. Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier. United States. doi:10.1126/sciadv.1600069.
Liu, Yuanyue, Stradins, Paul, and Wei, Su -Huai. Fri . "Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier". United States. doi:10.1126/sciadv.1600069. https://www.osti.gov/servlets/purl/1249399.
@article{osti_1249399,
title = {Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier},
author = {Liu, Yuanyue and Stradins, Paul and Wei, Su -Huai},
abstractNote = {Two-dimensional (2D) semiconductors have shown great potential for electronic and optoelectronic applications. However, their development is limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals because of the effect of strong Fermi level pinning (FLP). We show that this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interactions. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently, the SB becomes tunable and can vanish with proper 2D metals (for example, H-NbS2). This work not only offers new insights into the fundamental properties of heterojunctions but also uncovers the great potential of 2D metals for device applications.},
doi = {10.1126/sciadv.1600069},
journal = {Science Advances},
number = 4,
volume = 2,
place = {United States},
year = {2016},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 46 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012

  • Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
  • Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
  • DOI: 10.1038/nnano.2012.193

Electronics based on two-dimensional materials
journal, October 2014

  • Fiori, Gianluca; Bonaccorso, Francesco; Iannaccone, Giuseppe
  • Nature Nanotechnology, Vol. 9, Issue 10
  • DOI: 10.1038/nnano.2014.207

Two-dimensional flexible nanoelectronics
journal, December 2014

  • Akinwande, Deji; Petrone, Nicholas; Hone, James
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms6678

Intimate contacts
journal, November 2014

  • Jena, Debdeep; Banerjee, Kaustav; Xing, Grace Huili
  • Nature Materials, Vol. 13, Issue 12
  • DOI: 10.1038/nmat4121

Electrical contacts to two-dimensional semiconductors
journal, November 2015

  • Allain, Adrien; Kang, Jiahao; Banerjee, Kaustav
  • Nature Materials, Vol. 14, Issue 12
  • DOI: 10.1038/nmat4452

High Performance Multilayer MoS2Transistors with Scandium Contacts
journal, December 2012

  • Das, Saptarshi; Chen, Hong-Yan; Penumatcha, Ashish Verma
  • Nano Letters, Vol. 13, Issue 1, p. 100-105
  • DOI: 10.1021/nl303583v

The Unusual Mechanism of Partial Fermi Level Pinning at Metal–MoS 2 Interfaces
journal, March 2014

  • Gong, Cheng; Colombo, Luigi; Wallace, Robert M.
  • Nano Letters, Vol. 14, Issue 4
  • DOI: 10.1021/nl403465v

3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides
journal, November 2015

  • Guo, Yuzheng; Liu, Dameng; Robertson, John
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 46
  • DOI: 10.1021/acsami.5b06897

Designing Electrical Contacts to MoS 2 Monolayers: A Computational Study
journal, April 2012


Theory of Surface States
journal, June 1965


Self-Consistent Pseudopotential Calculation for a Metal-Semiconductor Interface
journal, September 1975


Ionicity and the theory of Schottky barriers
journal, February 1977

  • Louie, Steven G.; Chelikowsky, James R.; Cohen, Marvin L.
  • Physical Review B, Vol. 15, Issue 4
  • DOI: 10.1103/PhysRevB.15.2154

Schottky Barrier Heights and the Continuum of Gap States
journal, February 1984


Evidence for strong Fermi-level pinning due to metal-induced gap states at metal/germanium interface
journal, September 2007

  • Nishimura, Tomonori; Kita, Koji; Toriumi, Akira
  • Applied Physics Letters, Vol. 91, Issue 12
  • DOI: 10.1063/1.2789701

Origin of Schottky Barriers in Gold Contacts on G a A s ( 110 )
journal, November 2004


Dependence of the electronic and transport properties of metal-MoSe 2 interfaces on contact structures
journal, June 2014


Formation of an electric dipole at metal-semiconductor interfaces
journal, November 2001


Local Density of States at Metal-Semiconductor Interfaces: An Atomic Scale Study
journal, April 2015


Air Passivation of Chalcogen Vacancies in Two-Dimensional Semiconductors
journal, November 2015

  • Liu, Yuanyue; Stradins, Pauls; Wei, Su-Huai
  • Angewandte Chemie, Vol. 128, Issue 3
  • DOI: 10.1002/ange.201508828

Controlling the Schottky barrier at MoS 2 /metal contacts by inserting a BN monolayer
journal, April 2015


Fermi-level depinning for low-barrier Schottky source/drain transistors
journal, January 2006

  • Connelly, Daniel; Faulkner, Carl; Clifton, P. A.
  • Applied Physics Letters, Vol. 88, Issue 1
  • DOI: 10.1063/1.2159096

Engineering electronic properties of metal–MoSe 2 interfaces using self-assembled monolayers
journal, January 2014

  • Çakır, Deniz; Sevik, Cem; Peeters, François M.
  • J. Mater. Chem. C, Vol. 2, Issue 46
  • DOI: 10.1039/C4TC01794C

Graphene/MoS 2 Hybrid Technology for Large-Scale Two-Dimensional Electronics
journal, May 2014

  • Yu, Lili; Lee, Yi-Hsien; Ling, Xi
  • Nano Letters, Vol. 14, Issue 6
  • DOI: 10.1021/nl404795z

Field-Effect Transistors Built from All Two-Dimensional Material Components
journal, May 2014

  • Roy, Tania; Tosun, Mahmut; Kang, Jeong Seuk
  • ACS Nano, Vol. 8, Issue 6
  • DOI: 10.1021/nn501723y

All Two-Dimensional, Flexible, Transparent, and Thinnest Thin Film Transistor
journal, April 2014

  • Das, Saptarshi; Gulotty, Richard; Sumant, Anirudha V.
  • Nano Letters, Vol. 14, Issue 5
  • DOI: 10.1021/nl5009037

Multi-terminal transport measurements of MoS2 using a van der Waals heterostructure device platform
journal, April 2015

  • Cui, Xu; Lee, Gwan-Hyoung; Kim, Young Duck
  • Nature Nanotechnology, Vol. 10, Issue 6
  • DOI: 10.1038/nnano.2015.70

Flexible and Transparent MoS 2 Field-Effect Transistors on Hexagonal Boron Nitride-Graphene Heterostructures
journal, August 2013

  • Lee, Gwan-Hyoung; Yu, Young-Jun; Cui, Xu
  • ACS Nano, Vol. 7, Issue 9
  • DOI: 10.1021/nn402954e

Band offsets and heterostructures of two-dimensional semiconductors
journal, January 2013

  • Kang, Jun; Tongay, Sefaattin; Zhou, Jian
  • Applied Physics Letters, Vol. 102, Issue 1
  • DOI: 10.1063/1.4774090

Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenides
journal, July 2013

  • Liang, Yufeng; Huang, Shouting; Soklaski, Ryan
  • Applied Physics Letters, Vol. 103, Issue 4
  • DOI: 10.1063/1.4816517

A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds
journal, March 1998

  • Zhang, S. B.; Wei, Su-Huai; Zunger, Alex
  • Journal of Applied Physics, Vol. 83, Issue 6
  • DOI: 10.1063/1.367120

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO 2
journal, July 2010


Structural phase transitions in two-dimensional Mo- and W-dichalcogenide monolayers
journal, July 2014

  • Duerloo, Karel-Alexander N.; Li, Yao; Reed, Evan J.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5214

Tuning the Graphene Work Function by Electric Field Effect
journal, October 2009

  • Yu, Young-Jun; Zhao, Yue; Ryu, Sunmin
  • Nano Letters, Vol. 9, Issue 10, p. 3430-3434
  • DOI: 10.1021/nl901572a

Tuning On–Off Current Ratio and Field-Effect Mobility in a MoS 2 –Graphene Heterostructure via Schottky Barrier Modulation
journal, May 2014

  • Shih, Chih-Jen; Wang, Qing Hua; Son, Youngwoo
  • ACS Nano, Vol. 8, Issue 6
  • DOI: 10.1021/nn500676t

Novel Field-Effect Schottky Barrier Transistors Based on Graphene-MoS2 Heterojunctions
journal, August 2014

  • Tian, He; Tan, Zhen; Wu, Can
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep05951

Toward Barrier Free Contact to Molybdenum Disulfide Using Graphene Electrodes
journal, April 2015

  • Liu, Yuan; Wu, Hao; Cheng, Hung-Chieh
  • Nano Letters, Vol. 15, Issue 5
  • DOI: 10.1021/nl504957p

Influence of Metal–MoS 2 Interface on MoS 2 Transistor Performance: Comparison of Ag and Ti Contacts
journal, January 2015

  • Yuan, Hui; Cheng, Guangjun; You, Lin
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 2
  • DOI: 10.1021/am506921y

Air-Stable Transport in Graphene-Contacted, Fully Encapsulated Ultrathin Black Phosphorus-Based Field-Effect Transistors
journal, February 2015


Phase-engineered low-resistance contacts for ultrathin MoS2 transistors
journal, August 2014

  • Kappera, Rajesh; Voiry, Damien; Yalcin, Sibel Ebru
  • Nature Materials, Vol. 13, Issue 12, p. 1128-1134
  • DOI: 10.1038/nmat4080

Transport properties in semiconducting NbS 2 nanoflakes
journal, September 2014

  • Huang, Y. H.; Peng, C. C.; Chen, R. S.
  • Applied Physics Letters, Vol. 105, Issue 9
  • DOI: 10.1063/1.4894857

Influence of quantum confinement on the electronic structure of the transition metal sulfide T S 2
journal, June 2011


Visualizing band offsets and edge states in bilayer–monolayer transition metal dichalcogenides lateral heterojunction
journal, January 2016

  • Zhang, Chendong; Chen, Yuxuan; Huang, Jing-Kai
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms10349

Low-Resistance 2D/2D Ohmic Contacts: A Universal Approach to High-Performance WSe 2 , MoS 2 , and MoSe 2 Transistors
journal, February 2016


Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


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
  • DOI: 10.1103/PhysRevLett.77.3865

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

    Works referencing / citing this record:

    Layer‐Number‐Dependent Electronic and Optoelectronic Properties of 2D WSe 2 ‐Organic Hybrid Heterojunction
    journal, July 2019


    Wafer-scale and patternable synthesis of NbS 2 for electrodes of organic transistors and logic gates
    journal, January 2019

    • Choi, Yongsuk; Bark, Hunyoung; Kang, Boseok
    • Journal of Materials Chemistry C, Vol. 7, Issue 28
    • DOI: 10.1039/c9tc02177a

    Layer‐Number‐Dependent Electronic and Optoelectronic Properties of 2D WSe 2 ‐Organic Hybrid Heterojunction
    journal, July 2019


    Two-Dimensional Haeckelite NbS 2 : A Diamagnetic High-Mobility Semiconductor with Nb 4+ Ions
    journal, June 2017

    • Ma, Yandong; Kuc, Agnieszka; Jing, Yu
    • Angewandte Chemie International Edition, Vol. 56, Issue 34
    • DOI: 10.1002/anie.201702450

    Wafer-scale and patternable synthesis of NbS 2 for electrodes of organic transistors and logic gates
    journal, January 2019

    • Choi, Yongsuk; Bark, Hunyoung; Kang, Boseok
    • Journal of Materials Chemistry C, Vol. 7, Issue 28
    • DOI: 10.1039/c9tc02177a