Vacancy-Induced Formation and Growth of Inversion Domains in Transition-Metal Dichalcogenide Monolayer
Abstract
Sixty degree grain boundaries in semiconducting transition-metal dichalcogenide (TMDC) monolayers have been shown to act as conductive channels that have profound influence on both the transport properties and exciton behavior of the monolayers. Here, we show that annealing TMDC monolayers at high temperature induces the formation of large-scale inversion domains surrounded by such 60° grain boundaries. To study the formation mechanism of such inversion domains, we use the electron beam in a scanning transmission electron microscope to activate the dynamic process within pristine TMDC monolayers. The electron beam acts to generate chalcogen vacancies in TMDC monolayers and provide energy for them to undergo structural evolution. We directly visualize the nucleation and growth of such inversion domains and their 60° grain boundaries atom-by-atom within a MoSe2 monolayer and explore their formation mechanism. Combined with density functional theory, we conclude that the nucleation of the inversion domains and migration of their 60° grain boundaries are driven by the collective evolution of Se vacancies and subsequent displacement of Mo atoms, where such a dynamical process reduces the vacancy-induced lattice shrinkage and stabilizes the system. These results can help to understand the performance of such materials under severe conditions (e.g., high temperature).
- Authors:
-
- Vanderbilt Univ., Nashville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Vanderbilt Univ., Nashville, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1185817
- Alternate Identifier(s):
- OSTI ID: 1597682
- Grant/Contract Number:
- AC05-00OR22725; FG02-09ER46554
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Nano
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 5; Journal ID: ISSN 1936-0851
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; defect dynamics; grain boundaries; inversion domain; transition-metal dichalcogenide; vacancy
Citation Formats
Lin, Junhao, Pantelides, Sokrates T., and Zhou, Wu. Vacancy-Induced Formation and Growth of Inversion Domains in Transition-Metal Dichalcogenide Monolayer. United States: N. p., 2015.
Web. doi:10.1021/acsnano.5b00554.
Lin, Junhao, Pantelides, Sokrates T., & Zhou, Wu. Vacancy-Induced Formation and Growth of Inversion Domains in Transition-Metal Dichalcogenide Monolayer. United States. https://doi.org/10.1021/acsnano.5b00554
Lin, Junhao, Pantelides, Sokrates T., and Zhou, Wu. Thu .
"Vacancy-Induced Formation and Growth of Inversion Domains in Transition-Metal Dichalcogenide Monolayer". United States. https://doi.org/10.1021/acsnano.5b00554. https://www.osti.gov/servlets/purl/1185817.
@article{osti_1185817,
title = {Vacancy-Induced Formation and Growth of Inversion Domains in Transition-Metal Dichalcogenide Monolayer},
author = {Lin, Junhao and Pantelides, Sokrates T. and Zhou, Wu},
abstractNote = {Sixty degree grain boundaries in semiconducting transition-metal dichalcogenide (TMDC) monolayers have been shown to act as conductive channels that have profound influence on both the transport properties and exciton behavior of the monolayers. Here, we show that annealing TMDC monolayers at high temperature induces the formation of large-scale inversion domains surrounded by such 60° grain boundaries. To study the formation mechanism of such inversion domains, we use the electron beam in a scanning transmission electron microscope to activate the dynamic process within pristine TMDC monolayers. The electron beam acts to generate chalcogen vacancies in TMDC monolayers and provide energy for them to undergo structural evolution. We directly visualize the nucleation and growth of such inversion domains and their 60° grain boundaries atom-by-atom within a MoSe2 monolayer and explore their formation mechanism. Combined with density functional theory, we conclude that the nucleation of the inversion domains and migration of their 60° grain boundaries are driven by the collective evolution of Se vacancies and subsequent displacement of Mo atoms, where such a dynamical process reduces the vacancy-induced lattice shrinkage and stabilizes the system. These results can help to understand the performance of such materials under severe conditions (e.g., high temperature).},
doi = {10.1021/acsnano.5b00554},
journal = {ACS Nano},
number = 5,
volume = 9,
place = {United States},
year = {Thu Apr 23 00:00:00 EDT 2015},
month = {Thu Apr 23 00:00:00 EDT 2015}
}
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Works referenced in this record:
Atomically Thin A New Direct-Gap Semiconductor
journal, September 2010
- Mak, Kin Fai; Lee, Changgu; Hone, James
- Physical Review Letters, Vol. 105, Issue 13, Article No.136805
Integrated Circuits and Logic Operations Based on Single-Layer MoS 2
journal, November 2011
- Radisavljevic, Branimir; Whitwick, Michael Brian; Kis, Andras
- ACS Nano, Vol. 5, Issue 12
Emerging Photoluminescence in Monolayer MoS2
journal, April 2010
- Splendiani, Andrea; Sun, Liang; Zhang, Yuanbo
- Nano Letters, Vol. 10, Issue 4, p. 1271-1275
Van der Waals heterostructures
journal, July 2013
- Geim, A. K.; Grigorieva, I. V.
- Nature, Vol. 499, Issue 7459, p. 419-425
Large-Area Synthesis of Monolayer and Few-Layer MoSe 2 Films on SiO 2 Substrates
journal, April 2014
- Lu, Xin; Utama, M. Iqbal Bakti; Lin, Junhao
- Nano Letters, Vol. 14, Issue 5
Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers
journal, June 2013
- Najmaei, Sina; Liu, Zheng; Zhou, Wu
- Nature Materials, Vol. 12, Issue 8, p. 754-759
Intrinsic Structural Defects in Monolayer Molybdenum Disulfide
journal, May 2013
- Zhou, Wu; Zou, Xiaolong; Najmaei, Sina
- Nano Letters, Vol. 13, Issue 6, p. 2615-2622
Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide
journal, May 2013
- van der Zande, Arend M.; Huang, Pinshane Y.; Chenet, Daniel A.
- Nature Materials, Vol. 12, Issue 6, p. 554-561
Predicting Dislocations and Grain Boundaries in Two-Dimensional Metal-Disulfides from the First Principles
journal, December 2012
- Zou, Xiaolong; Liu, Yuanyue; Yakobson, Boris I.
- Nano Letters, Vol. 13, Issue 1, p. 253-258
Electrical Transport Properties of Polycrystalline Monolayer Molybdenum Disulfide
journal, July 2014
- Najmaei, Sina; Amani, Matin; Chin, Matthew L.
- ACS Nano, Vol. 8, Issue 8
Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2
journal, April 2014
- Lin, Yung-Chang; Dumcenco, Dumitru O.; Huang, Ying-Sheng
- Nature Nanotechnology, Vol. 9, Issue 5
Structures and Phase Transition of a MoS 2 Monolayer
journal, January 2014
- Kan, M.; Wang, J. Y.; Li, X. W.
- The Journal of Physical Chemistry C, Vol. 118, Issue 3
From point to extended defects in two-dimensional MoS : Evolution of atomic structure under electron irradiation
journal, July 2013
- Komsa, Hannu-Pekka; Kurasch, Simon; Lehtinen, Ossi
- Physical Review B, Vol. 88, Issue 3
Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping
journal, July 2012
- Komsa, Hannu-Pekka; Kotakoski, Jani; Kurasch, Simon
- Physical Review Letters, Vol. 109, Issue 3
Single-layer MoS2 transistors
journal, January 2011
- Radisavljevic, B.; Radenovic, A.; Brivio, J.
- Nature Nanotechnology, Vol. 6, Issue 3, p. 147-150
Strong Photoluminescence Enhancement of MoS 2 through Defect Engineering and Oxygen Bonding
journal, May 2014
- Nan, Haiyan; Wang, Zilu; Wang, Wenhui
- ACS Nano, Vol. 8, Issue 6
Direct visualization of reversible dynamics in a Si6 cluster embedded in a graphene pore
journal, April 2013
- Lee, Jaekwang; Zhou, Wu; Pennycook, Stephen J.
- Nature Communications, Vol. 4, Issue 1
Carrier Separation at Dislocation Pairs in CdTe
journal, August 2013
- Li, Chen; Wu, Yelong; Pennycook, Timothy J.
- Physical Review Letters, Vol. 111, Issue 9
Silicon–Carbon Bond Inversions Driven by 60-keV Electrons in Graphene
journal, September 2014
- Susi, Toma; Kotakoski, Jani; Kepaptsoglou, Demie
- Physical Review Letters, Vol. 113, Issue 11
Migration and Localization of Metal Atoms on Strained Graphene
journal, November 2010
- Cretu, Ovidiu; Krasheninnikov, Arkady V.; Rodríguez-Manzo, Julio A.
- Physical Review Letters, Vol. 105, Issue 19
From Point Defects in Graphene to Two-Dimensional Amorphous Carbon
journal, March 2011
- Kotakoski, J.; Krasheninnikov, A. V.; Kaiser, U.
- Physical Review Letters, Vol. 106, Issue 10
Experimental Observation of Boron Nitride Chains
journal, October 2014
- Cretu, Ovidiu; Komsa, Hannu-Pekka; Lehtinen, Ossi
- ACS Nano, Vol. 8, Issue 12
Graphene at the Edge: Stability and Dynamics
journal, March 2009
- Girit, C. O.; Meyer, J. C.; Erni, R.
- Science, Vol. 323, Issue 5922
Controlled growth of a line defect in graphene and implications for gate-tunable valley filtering
journal, March 2014
- Chen, J. -H.; Autès, G.; Alem, N.
- Physical Review B, Vol. 89, Issue 12
Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy
journal, March 2010
- Krivanek, Ondrej L.; Chisholm, Matthew F.; Nicolosi, Valeria
- Nature, Vol. 464, Issue 7288
An Open Canvas—2D Materials with Defects, Disorder, and Functionality
journal, December 2014
- Zou, Xiaolong; Yakobson, Boris I.
- Accounts of Chemical Research, Vol. 48, Issue 1
Atomic Scale Microstructure and Properties of Se-Deficient Two-Dimensional MoSe 2
journal, February 2015
- Lehtinen, Ossi; Komsa, Hannu-Pekka; Pulkin, Artem
- ACS Nano, Vol. 9, Issue 3
Dense Network of One-Dimensional Midgap Metallic Modes in Monolayer and Their Spatial Undulations
journal, August 2014
- Liu, Hongjun; Jiao, Lu; Yang, Fang
- Physical Review Letters, Vol. 113, Issue 6
Top–down fabrication of sub-nanometre semiconducting nanoribbons derived from molybdenum disulfide sheets
journal, April 2013
- Liu, Xiaofei; Xu, Tao; Wu, Xing
- Nature Communications, Vol. 4, Issue 1
Flexible metallic nanowires with self-adaptive contacts to semiconducting transition-metal dichalcogenide monolayers
journal, April 2014
- Lin, Junhao; Cretu, Ovidiu; Zhou, Wu
- Nature Nanotechnology, Vol. 9, Issue 6
Imaging atomic-level random walk of a point defect in graphene
journal, May 2014
- Kotakoski, Jani; Mangler, Clemens; Meyer, Jannik C.
- Nature Communications, Vol. 5, Issue 1
Dislocation motion and grain boundary migration in two-dimensional tungsten disulphide
journal, September 2014
- Azizi, Amin; Zou, Xiaolong; Ercius, Peter
- Nature Communications, Vol. 5, Issue 1
Exploring atomic defects in molybdenum disulphide monolayers
journal, February 2015
- Hong, Jinhua; Hu, Zhixin; Probert, Matt
- Nature Communications, Vol. 6, Issue 1
Effect of point defects on the optical and transport properties of and
journal, July 2014
- Yuan, Shengjun; Roldán, Rafael; Katsnelson, M. I.
- Physical Review B, Vol. 90, Issue 4
Hopping transport through defect-induced localized states in molybdenum disulphide
journal, October 2013
- Qiu, Hao; Xu, Tao; Wang, Zilu
- Nature Communications, Vol. 4, Issue 1
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
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
Works referencing / citing this record:
Valleytronics in 2D materials
journal, August 2016
- Schaibley, John R.; Yu, Hongyi; Clark, Genevieve
- Nature Reviews Materials, Vol. 1, Issue 11
Atomic structure of defects and dopants in 2D layered transition metal dichalcogenides
journal, January 2018
- Wang, Shanshan; Robertson, Alex; Warner, Jamie H.
- Chemical Society Reviews, Vol. 47, Issue 17
Inversion domain boundaries in MoSe 2 layers
journal, January 2018
- Truong, Quang Duc; Hung, Nguyen Tuan; Nakayasu, Yuta
- RSC Advances, Vol. 8, Issue 58
Molecular chemistry approaches for tuning the properties of two-dimensional transition metal dichalcogenides
journal, January 2018
- Bertolazzi, Simone; Gobbi, Marco; Zhao, Yuda
- Chemical Society Reviews, Vol. 47, Issue 17
Defects as a factor limiting carrier mobility in WSe2: A spectroscopic investigation
journal, September 2016
- Wu, Zhangting; Luo, Zhongzhong; Shen, Yuting
- Nano Research, Vol. 9, Issue 12
Controlled growth of six-point stars MoS 2 by chemical vapor deposition and its shape evolution mechanism
journal, September 2017
- Zheng, Wei; Qiu, Yunfeng; Feng, Wei
- Nanotechnology, Vol. 28, Issue 39
Atom-by-Atom Fabrication of Monolayer Molybdenum Membranes
journal, April 2018
- Zhao, Xiaoxu; Dan, Jiadong; Chen, Jianyi
- Advanced Materials, Vol. 30, Issue 23
Atomic structure and formation mechanism of sub-nanometer pores in 2D monolayer MoS 2
journal, January 2017
- Wang, Shanshan; Li, Huashan; Sawada, Hidetaka
- Nanoscale, Vol. 9, Issue 19
Impact of a van der Waals interface on intrinsic and extrinsic defects in an MoSe 2 monolayer
journal, August 2018
- Alvarez, Carlos J.; Dau, Minh Tuan; Marty, Alain
- Nanotechnology, Vol. 29, Issue 42
Mirror twin grain boundaries in molybdenum dichalcogenides
journal, November 2018
- Batzill, Matthias
- Journal of Physics: Condensed Matter, Vol. 30, Issue 49
Characterization of atomic defects on the photoluminescence in two‐dimensional materials using transmission electron microscope
journal, March 2019
- Zhang, Jiayan; Yu, Ye; Wang, Peng
- InfoMat, Vol. 1, Issue 1
Healing of Planar Defects in 2D Materials via Grain Boundary Sliding
journal, February 2019
- Zhao, Xiaoxu; Ji, Yujin; Chen, Jianyi
- Advanced Materials, Vol. 31, Issue 16
Mechanical properties of molybdenum diselenide revealed by molecular dynamics simulation and support vector machine
journal, January 2019
- Wang, Xinyu; Hong, Yang; Wang, Man
- Physical Chemistry Chemical Physics, Vol. 21, Issue 18
Atomically sharp interlayer stacking shifts at anti-phase grain boundaries in overlapping MoS 2 secondary layers
journal, January 2018
- Zhou, Si; Wang, Shanshan; Shi, Zhe
- Nanoscale, Vol. 10, Issue 35
Controllable epitaxial growth of MoSe 2 –MoS 2 lateral heterostructures with tunable electrostatic properties
journal, October 2018
- Chen, Tao; Hao, Guolin; Kou, Liangzhi
- Nanotechnology, Vol. 29, Issue 48
Angle resolved photoemission spectroscopy reveals spin charge separation in metallic MoSe2 grain boundary
journal, February 2017
- Ma, Yujing; Diaz, Horacio Coy; Avila, José
- Nature Communications, Vol. 8, Issue 1
Quantifying transmission electron microscopy irradiation effects using two-dimensional materials
journal, May 2019
- Susi, Toma; Meyer, Jannik C.; Kotakoski, Jani
- Nature Reviews Physics, Vol. 1, Issue 6
Coupled exciton-trion spin dynamics in a MoSe 2 monolayer
journal, September 2018
- Anghel, S.; Passmann, F.; Ruppert, C.
- 2D Materials, Vol. 5, Issue 4
Synthesis of Millimeter-Scale Transition Metal Dichalcogenides Single Crystals
journal, February 2016
- Gong, Yongji; Ye, Gonglan; Lei, Sidong
- Advanced Functional Materials, Vol. 26, Issue 12
Hydrogen-assisted post-growth substitution of tellurium into molybdenum disulfide monolayers with tunable compositions
journal, February 2018
- Yin, Guoli; Zhu, Dancheng; Lv, Danhui
- Nanotechnology, Vol. 29, Issue 14
High density of (pseudo) periodic twin-grain boundaries in molecular beam epitaxy-grown van der Waals heterostructure: MoTe 2 /MoS 2
journal, May 2016
- Diaz, Horacio Coy; Ma, Yujing; Chaghi, Redhouane
- Applied Physics Letters, Vol. 108, Issue 19
Structural and Electronic Properties of Germanene on
journal, June 2016
- Zhang, L.; Bampoulis, P.; Rudenko, A. N.
- Physical Review Letters, Vol. 116, Issue 25
Novel Two-Dimensional Phase Driven by Interlayer Fusion in Layered
journal, July 2017
- Lin, Junhao; Zuluaga, Sebastian; Yu, Peng
- Physical Review Letters, Vol. 119, Issue 1
The Atomic Circus: Small Electron Beams Spotlight Advanced Materials Down to the Atomic Scale
journal, October 2018
- Wu, Haijun; Zhao, Xiaoxu; Guan, Cao
- Advanced Materials, Vol. 30, Issue 47
Influence of defects and doping on phonon transport properties of monolayer MoSe 2
journal, April 2018
- Yan, Zhequan; Yoon, Mina; Kumar, Satish
- 2D Materials, Vol. 5, Issue 3
Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials
journal, June 2017
- Taha, Doaa; Mkhonta, S. K.; Elder, K. R.
- Physical Review Letters, Vol. 118, Issue 25
Selective self-assembly of 2,3-diaminophenazine molecules on MoSe2 mirror twin boundaries
journal, June 2019
- He, Xiaoyue; Zhang, Lei; Chua, Rebekah
- Nature Communications, Vol. 10, Issue 1
Ferromagnetism in a semiconducting Janus NbSe hydride monolayer
journal, January 2018
- Zhou, Xiaocheng; Sun, Xu; Zhang, Zhuhua
- Journal of Materials Chemistry C, Vol. 6, Issue 36
Temperature-Triggered Sulfur Vacancy Evolution in Monolayer MoS 2 /Graphene Heterostructures
journal, August 2017
- Liu, Mengxi; Shi, Jianping; Li, Yuanchang
- Small, Vol. 13, Issue 40
Layer and doping tunable ferromagnetic order in two-dimensional layers
journal, June 2018
- Wang, Cong; Zhou, Xieyu; Pan, Yuhao
- Physical Review B, Vol. 97, Issue 24
InSe monolayer: synthesis, structure and ultra-high second-harmonic generation
journal, March 2018
- Zhou, Jiadong; Shi, Jia; Zeng, Qingsheng
- 2D Materials, Vol. 5, Issue 2
Engineering the Electronic Properties of Two-Dimensional Transition Metal Dichalcogenides by Introducing Mirror Twin Boundaries
journal, April 2017
- Komsa, Hannu-Pekka; Krasheninnikov, Arkady V.
- Advanced Electronic Materials, Vol. 3, Issue 6
Intrinsically patterned two-dimensional materials for selective adsorption of molecules and nanoclusters
journal, June 2017
- Lin, X.; Lu, J. C.; Shao, Y.
- Nature Materials, Vol. 16, Issue 7
Strain in van der Waals epitaxy and evidence for a collective macroscopic effect of a negligibly small perturbation
journal, July 2019
- Zhu, Zhili; Cui, Ping; Jia, Yu
- Physical Review B, Vol. 100, Issue 3
Spin- and valley-polarized transport across line defects in monolayer
journal, January 2016
- Pulkin, Artem; Yazyev, Oleg V.
- Physical Review B, Vol. 93, Issue 4
Large-Area and High-Quality 2D Transition Metal Telluride
journal, November 2016
- Zhou, Jiadong; Liu, Fucai; Lin, Junhao
- Advanced Materials, Vol. 29, Issue 3
In situ high temperature atomic level dynamics of large inversion domain formations in monolayer MoS 2
journal, January 2019
- Chen, Jun; Zhou, Si; Wen, Yi
- Nanoscale, Vol. 11, Issue 4
Defects as a factor limiting carrier mobility in WSe2: a spectroscopic investigation
text, January 2016
- Wu, Zhangting; Luo, Zhongzhong; Shen, Yuting
- arXiv
Atomic structure of intrinsic and electron-irradiation-induced defects in MoTe2
text, January 2018
- Elibol, Kenan; Susi, Toma; Argentero, Giacomo
- arXiv
Intrinsically patterned two-dimensional materials for selective adsorption of molecules and nanoclusters
text, January 2020
- Lin, X.; Lu, Jc; Shao, Y.
- arXiv