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

Title: Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions


Using alloying and/or twisting between layers to achieve the type I direct bandgaps vertical heterojunction in transition metal dichalcogenide family of MX 2 (M = {Mo, W}, X = {S, Se}).

 [1];  [2];  [2]; ORCiD logo [3]
  1. Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, USA
  2. Department of Physics and Engineering Physics, Tulane University, New Orleans, USA
  3. Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, USA, Department of Mechanical Engineering and Applied Mechanics
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Name: Nanoscale Journal Volume: 12 Journal Issue: 1; Journal ID: ISSN 2040-3364
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom

Citation Formats

Zhou, Songsong, Ning, Jinliang, Sun, Jianwei, and Srolovitz, David J. Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions. United Kingdom: N. p., 2020. Web. doi:10.1039/C9NR08345F.
Zhou, Songsong, Ning, Jinliang, Sun, Jianwei, & Srolovitz, David J. Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions. United Kingdom. doi:10.1039/C9NR08345F.
Zhou, Songsong, Ning, Jinliang, Sun, Jianwei, and Srolovitz, David J. Wed . "Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions". United Kingdom. doi:10.1039/C9NR08345F.
title = {Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions},
author = {Zhou, Songsong and Ning, Jinliang and Sun, Jianwei and Srolovitz, David J.},
abstractNote = {Using alloying and/or twisting between layers to achieve the type I direct bandgaps vertical heterojunction in transition metal dichalcogenide family of MX 2 (M = {Mo, W}, X = {S, Se}).},
doi = {10.1039/C9NR08345F},
journal = {Nanoscale},
number = 1,
volume = 12,
place = {United Kingdom},
year = {2020},
month = {1}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9NR08345F

Save / Share:

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
  • DOI: 10.1103/PhysRevLett.77.3865

Probing charge transfer excitons in a MoSe 2 –WS 2 van der Waals heterostructure
journal, January 2015

  • Ceballos, Frank; Bellus, Matthew Z.; Chiu, Hsin-Ying
  • Nanoscale, Vol. 7, Issue 41
  • DOI: 10.1039/C5NR04723D

Projector augmented-wave method
journal, December 1994

Electronic properties of random alloys: Special quasirandom structures
journal, November 1990

Band alignment of two-dimensional semiconductors for designing heterostructures with momentum space matching
journal, July 2016

Unusual Negative Formation Enthalpies and Atomic Ordering in Isovalent Alloys of Transition Metal Dichalcogenide Monolayers
journal, February 2018

Band Alignment of 2D Transition Metal Dichalcogenide Heterojunctions
journal, September 2016

  • Chiu, Ming-Hui; Tseng, Wei-Hsuan; Tang, Hao-Ling
  • Advanced Functional Materials, Vol. 27, Issue 19
  • DOI: 10.1002/adfm.201603756

Engineering electronic properties of layered transition-metal dichalcogenide compounds through alloying
journal, January 2014

  • Kutana, Alex; Penev, Evgeni S.; Yakobson, Boris I.
  • Nanoscale, Vol. 6, Issue 11
  • DOI: 10.1039/C4NR00177J

Van der Waals Materials for Atomically-Thin Photovoltaics: Promise and Outlook
journal, November 2017

Controllable synthesis of molybdenum tungsten disulfide alloy for vertically composition-controlled multilayer
journal, July 2015

  • Song, Jeong-Gyu; Ryu, Gyeong Hee; Lee, Su Jeong
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8817

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
  • DOI: 10.1038/nmat2968

Emerging Photoluminescence in Monolayer MoS2
journal, April 2010

  • Splendiani, Andrea; Sun, Liang; Zhang, Yuanbo
  • Nano Letters, Vol. 10, Issue 4, p. 1271-1275
  • DOI: 10.1021/nl903868w

High-transconductance InAs/AlSb heterojunction field-effect transistors with delta -doped AlSb upper barriers
journal, March 1992

  • Werking, J. D.; Bolognesi, C. R.; Chang, L. -D.
  • IEEE Electron Device Letters, Vol. 13, Issue 3
  • DOI: 10.1109/55.144998

Band Alignment Engineering in Two-Dimensional Lateral Heterostructures
journal, August 2018

  • Zheng, Biyuan; Ma, Chao; Li, Dong
  • Journal of the American Chemical Society, Vol. 140, Issue 36
  • DOI: 10.1021/jacs.8b07401

Synthesis and Enhanced Electrochemical Catalytic Performance of Monolayer WS 2(1- x ) Se 2 x with a Tunable Band Gap
journal, July 2015

Valley-polarized exciton dynamics in a 2D semiconductor heterostructure
journal, February 2016

Monolayer semiconducting transition metal dichalcogenide alloys: Stability and band bowing
journal, April 2013

  • Kang, Jun; Tongay, Sefaattin; Li, Jingbo
  • Journal of Applied Physics, Vol. 113, Issue 14, Article No. 143703
  • DOI: 10.1063/1.4799126

Twisted Bilayer Graphene: Moiré with a Twist
journal, August 2016

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

Electroluminescence and Photocurrent Generation from Atomically Sharp WSe 2 /MoS 2 Heterojunction p–n Diodes
journal, September 2014

  • Cheng, Rui; Li, Dehui; Zhou, Hailong
  • Nano Letters, Vol. 14, Issue 10
  • DOI: 10.1021/nl502075n

Generalized cluster description of multicomponent systems
journal, November 1984

  • Sanchez, J. M.; Ducastelle, F.; Gratias, D.
  • Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2
  • DOI: 10.1016/0378-4371(84)90096-7

Germanium-Gallium Arsenide Heterojunctions [Letter to the Editor]
journal, July 1960

  • Anderson, R. L.
  • IBM Journal of Research and Development, Vol. 4, Issue 3
  • DOI: 10.1147/rd.43.0283

Determination of band alignment in the single-layer MoS2/WSe2 heterojunction
journal, July 2015

  • Chiu, Ming-Hui; Zhang, Chendong; Shiu, Hung-Wei
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8666

Atomically Thin MoS2 A New Direct-Gap Semiconductor
journal, September 2010

Quaternary 2D Transition Metal Dichalcogenides (TMDs) with Tunable Bandgap
journal, July 2017

  • Susarla, Sandhya; Kutana, Alex; Hachtel, Jordan A.
  • Advanced Materials, Vol. 29, Issue 35
  • DOI: 10.1002/adma.201702457

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Evidence for Fast Interlayer Energy Transfer in MoSe 2 /WS 2 Heterostructures
journal, June 2016

Atomically thin p–n junctions with van der Waals heterointerfaces
journal, August 2014

  • Lee, Chul-Ho; Lee, Gwan-Hyoung; van der Zande, Arend M.
  • Nature Nanotechnology, Vol. 9, Issue 9
  • DOI: 10.1038/nnano.2014.150

Band alignment of two-dimensional transition metal dichalcogenides: Application in tunnel field effect transistors
journal, July 2013

  • Gong, Cheng; Zhang, Hengji; Wang, Weihua
  • Applied Physics Letters, Vol. 103, Issue 5
  • DOI: 10.1063/1.4817409

Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se and Te)
journal, October 2014

  • Gan, Li-Yong; Zhang, Qingyun; Zhao, Yu-Jun
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06691

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015

Lateral heterojunctions within monolayer MoSe2–WSe2 semiconductors
journal, August 2014

  • Huang, Chunming; Wu, Sanfeng; Sanchez, Ana M.
  • Nature Materials, Vol. 13, Issue 12, p. 1096-1101
  • DOI: 10.1038/nmat4064

Light-emitting diodes by band-structure engineering in van der Waals heterostructures
journal, February 2015

  • Withers, F.; Del Pozo-Zamudio, O.; Mishchenko, A.
  • Nature Materials, Vol. 14, Issue 3
  • DOI: 10.1038/nmat4205

Two-Dimensional Transition Metal Dichalcogenide Alloys: Stability and Electronic Properties
journal, November 2012

  • Komsa, Hannu-Pekka; Krasheninnikov, Arkady V.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 23, p. 3652-3656
  • DOI: 10.1021/jz301673x

Ordered and Disordered Phases in Mo1−xWxS2 Monolayer
journal, November 2017

Band Gap-Tunable Molybdenum Sulfide Selenide Monolayer Alloy
journal, March 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Epitaxial growth of a monolayer WSe2-MoS2 lateral p-n junction with an atomically sharp interface
journal, July 2015

Band Alignment in MoS 2 /WS 2 Transition Metal Dichalcogenide Heterostructures Probed by Scanning Tunneling Microscopy and Spectroscopy
journal, July 2016

Van der Waals heterostructures
journal, July 2013

  • Geim, A. K.; Grigorieva, I. V.
  • Nature, Vol. 499, Issue 7459, p. 419-425
  • DOI: 10.1038/nature12385

Vertical and in-plane heterostructures from WS2/MoS2 monolayers
journal, September 2014

  • Gong, Yongji; Lin, Junhao; Wang, Xingli
  • Nature Materials, Vol. 13, Issue 12, p. 1135-1142
  • DOI: 10.1038/nmat4091

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
journal, April 2008

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

Influence of defects and band offsets on carrier transport mechanisms in amorphous silicon/crystalline silicon heterojunction solar cells
journal, October 2000

Effective Band Structure of Random Alloys
journal, June 2010

Local Electronic Properties of Graphene on a BN Substrate via Scanning Tunneling Microscopy
journal, June 2011

  • Decker, Régis; Wang, Yang; Brar, Victor W.
  • Nano Letters, Vol. 11, Issue 6
  • DOI: 10.1021/nl2005115

The alloy theoretic automated toolkit: A user guide
journal, December 2002

Growth of Alloy MoS2xSe2(1–x) Nanosheets with Fully Tunable Chemical Compositions and Optical Properties
journal, February 2014

  • Li, Honglai; Duan, Xidong; Wu, Xueping
  • Journal of the American Chemical Society, Vol. 136, Issue 10, p. 3756-3759
  • DOI: 10.1021/ja500069b

Transport Properties of a MoS 2 /WSe 2 Heterojunction Transistor and Its Potential for Application
journal, January 2016

Special quasirandom structures
journal, July 1990

Structure and energetics of interlayer dislocations in bilayer graphene
journal, February 2016

MoS 2 /WS 2 Heterojunction for Photoelectrochemical Water Oxidation
journal, July 2017

Synthesis of WS 2 x Se 2–2 x Alloy Nanosheets with Composition-Tunable Electronic Properties
journal, December 2015

Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator
journal, January 2015

Band Gap Engineering and Layer-by-Layer Mapping of Selenium-Doped Molybdenum Disulfide
journal, December 2013

  • Gong, Yongji; Liu, Zheng; Lupini, Andrew R.
  • Nano Letters, Vol. 14, Issue 2
  • DOI: 10.1021/nl4032296

Observation of long-lived interlayer excitons in monolayer MoSe2–WSe2 heterostructures
journal, February 2015

  • Rivera, Pasqual; Schaibley, John R.; Jones, Aaron M.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7242

Nitride semiconductors free of electrostatic fields for efficient white light-emitting diodes
journal, August 2000

  • Waltereit, P.; Brandt, O.; Trampert, A.
  • Nature, Vol. 406, Issue 6798
  • DOI: 10.1038/35022529