First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides
Abstract
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly constrained and appropriately normed (SCAN) meta-GGA. SCAN provides an accurate description of the phase stability of the TMD monolayers. Our calculated lattice parameters and other structural parameters agree well with experiment. We find that bending stiffness (or flexural rigidity) increases as the transition metal group goes from IV to X to VI, with the exception of PdTe2. Variation in mechanical properties (local strain, physical thickness) and electronic properties (local charge density, band structure) with bending curvature is discussed. The local strain profile of these TMD monolayers under mechanical bending is highly nonuniform. The mechanical bending tunes not only the thickness of the TMD monolayers, but also the local charge distribution as well as the band structures, adding more functionalization options to these materials.
- Authors:
-
[1];
- Temple Univ., Philadelphia, PA (United States)
- Univ. of Maine, Orono, ME (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Temple Univ., Philadelphia, PA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1577685
- Alternate Identifier(s):
- OSTI ID: 1546471
- Grant/Contract Number:
- SC0012575
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Materials Science; Electronic structure of atoms & molecules; First-principles calculations; Condensed Matter & Materials Physics
Citation Formats
Nepal, Niraj K., Yu, Liping, Yan, Qimin, and Ruzsinszky, Adrienn. First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides. United States: N. p., 2019.
Web. doi:10.1103/physrevmaterials.3.073601.
Nepal, Niraj K., Yu, Liping, Yan, Qimin, & Ruzsinszky, Adrienn. First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides. United States. https://doi.org/10.1103/physrevmaterials.3.073601
Nepal, Niraj K., Yu, Liping, Yan, Qimin, and Ruzsinszky, Adrienn. Mon .
"First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides". United States. https://doi.org/10.1103/physrevmaterials.3.073601. https://www.osti.gov/servlets/purl/1577685.
@article{osti_1577685,
title = {First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides},
author = {Nepal, Niraj K. and Yu, Liping and Yan, Qimin and Ruzsinszky, Adrienn},
abstractNote = {The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly constrained and appropriately normed (SCAN) meta-GGA. SCAN provides an accurate description of the phase stability of the TMD monolayers. Our calculated lattice parameters and other structural parameters agree well with experiment. We find that bending stiffness (or flexural rigidity) increases as the transition metal group goes from IV to X to VI, with the exception of PdTe2. Variation in mechanical properties (local strain, physical thickness) and electronic properties (local charge density, band structure) with bending curvature is discussed. The local strain profile of these TMD monolayers under mechanical bending is highly nonuniform. The mechanical bending tunes not only the thickness of the TMD monolayers, but also the local charge distribution as well as the band structures, adding more functionalization options to these materials.},
doi = {10.1103/physrevmaterials.3.073601},
journal = {Physical Review Materials},
number = 7,
volume = 3,
place = {United States},
year = {Mon Jul 15 00:00:00 EDT 2019},
month = {Mon Jul 15 00:00:00 EDT 2019}
}
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Works referenced in this record:
Wearable Electronics and Smart Textiles: A Critical Review
journal, July 2014
- Stoppa, Matteo; Chiolerio, Alessandro
- Sensors, Vol. 14, Issue 7
Wearable Electrochemical Sensors and Biosensors: A Review
journal, September 2012
- Windmiller, Joshua Ray; Wang, Joseph
- Electroanalysis, Vol. 25, Issue 1, p. 29-46
Elastic bending modulus of single-layer molybdenum disulfide (MoS 2 ): finite thickness effect
journal, October 2013
- Jiang, Jin-Wu; Qi, Zenan; Park, Harold S.
- Nanotechnology, Vol. 24, Issue 43
Flexible and Stretchable Electronics for Biointegrated Devices
journal, August 2012
- Kim, Dae-Hyeong; Ghaffari, Roozbeh; Lu, Nanshu
- Annual Review of Biomedical Engineering, Vol. 14, Issue 1
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Negative Poisson’s ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides
journal, May 2017
- Yu, Liping; Yan, Qimin; Ruzsinszky, Adrienn
- Nature Communications, Vol. 8, Issue 1
Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts
journal, September 2013
- Zhuang, Houlong L.; Hennig, Richard G.
- The Journal of Physical Chemistry C, Vol. 117, Issue 40
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
journal, October 2008
- Hafner, Jürgen
- Journal of Computational Chemistry, Vol. 29, Issue 13
Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule
journal, March 2004
- Arroyo, M.; Belytschko, T.
- Physical Review B, Vol. 69, Issue 11
Charge Transfer Equilibria Between Diamond and an Aqueous Oxygen Electrochemical Redox Couple
journal, November 2007
- Chakrapani, V.; Angus, J. C.; Anderson, A. B.
- Science, Vol. 318, Issue 5855
Thickness of graphene and single-wall carbon nanotubes
journal, December 2006
- Huang, Y.; Wu, J.; Hwang, K. C.
- Physical Review B, Vol. 74, Issue 24
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
Bending rigidity of transition metal dichalcogenide monolayers from first-principles
journal, April 2016
- Lai, Kang; Zhang, Wei-Bing; Zhou, Fa
- Journal of Physics D: Applied Physics, Vol. 49, Issue 18
A review on mechanics and mechanical properties of 2D materials—Graphene and beyond
journal, May 2017
- Akinwande, Deji; Brennan, Christopher J.; Bunch, J. Scott
- Extreme Mechanics Letters, Vol. 13
Stable, Single-Layer MX 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
journal, April 2012
- Ataca, C.; Şahin, H.; Ciraci, S.
- The Journal of Physical Chemistry C, Vol. 116, Issue 16
Density functional theory and the band gap problem
journal, March 1985
- Perdew, John P.
- International Journal of Quantum Chemistry, Vol. 28, Issue S19
Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
journal, March 2017
- Buda, I. G.; Lane, C.; Barbiellini, B.
- Scientific Reports, Vol. 7, Issue 1
Graphene-Like Two-Dimensional Materials
journal, January 2013
- Xu, Mingsheng; Liang, Tao; Shi, Minmin
- Chemical Reviews, Vol. 113, Issue 5, p. 3766-3798
25th Anniversary Article: The Evolution of Electronic Skin (E-Skin): A Brief History, Design Considerations, and Recent Progress
journal, October 2013
- Hammock, Mallory L.; Chortos, Alex; Tee, Benjamin C. -K.
- Advanced Materials, Vol. 25, Issue 42
Recent development of two-dimensional transition metal dichalcogenides and their applications
journal, April 2017
- Choi, Wonbong; Choudhary, Nitin; Han, Gang Hee
- Materials Today, Vol. 20, Issue 3
Strain energy and Young’s modulus of single-wall carbon nanotubes calculated from electronic energy-band theory
journal, November 2000
- Xin, Zhou; Jianjun, Zhou; Zhong-can, Ou-Yang
- Physical Review B, Vol. 62, Issue 20
Tuning the electronic properties of monolayer and bilayer transition metal dichalcogenide compounds under direct out-of-plane compression
journal, January 2017
- García, Ángel Morales; Corro, Elena del; Kalbac, Martin
- Physical Chemistry Chemical Physics, Vol. 19, Issue 20
Stretchable Energy-Harvesting Tactile Electronic Skin Capable of Differentiating Multiple Mechanical Stimuli Modes
journal, September 2014
- Park, Steve; Kim, Hyunjin; Vosgueritchian, Michael
- Advanced Materials, Vol. 26, Issue 43
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
Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift
journal, March 2016
- Yu, Liping; Ruzsinszky, Adrienn; Perdew, John P.
- Nano Letters, Vol. 16, Issue 4
Bending energy of 2D materials: graphene, MoS 2 and imogolite
journal, January 2018
- González, Rafael I.; Valencia, Felipe J.; Rogan, José
- RSC Advances, Vol. 8, Issue 9
Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains
journal, May 2012
- Johari, Priya; Shenoy, Vivek B.
- ACS Nano, Vol. 6, Issue 6
Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- Physical Review Letters, Vol. 115, Issue 3
Infrared-Reflectance Spectra of Layered Group-IV and Group-VI Transition-Metal Dichalcogenides
journal, April 1973
- Lucovsky, G.; White, R. M.; Benda, J. A.
- Physical Review B, Vol. 7, Issue 8
Stretching and Breaking of Ultrathin MoS 2
journal, November 2011
- Bertolazzi, Simone; Brivio, Jacopo; Kis, Andras
- ACS Nano, Vol. 5, Issue 12
Elasticity of MoS 2 Sheets by Mechanical Deformation Observed by in Situ Electron Microscopy
journal, December 2014
- Casillas, Gilberto; Santiago, Ulises; Barrón, Héctor
- The Journal of Physical Chemistry C, Vol. 119, Issue 1
Theory of strain-induced confinement in transition metal dichalcogenide monolayers
journal, May 2018
- Brooks, Matthew; Burkard, Guido
- Physical Review B, Vol. 97, Issue 19
Tuning the hydrogen evolution activity of MS 2 (M = Mo or Nb) monolayers by strain engineering
journal, January 2016
- Chen, Xiaobo; Wang, Guangjin
- Physical Chemistry Chemical Physics, Vol. 18, Issue 14
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
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
The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties
journal, May 1969
- Wilson, J. A.; Yoffe, A. D.
- Advances in Physics, Vol. 18, Issue 73
BN, and C nanoshell elasticity from ab initio computations
journal, November 2001
- Kudin, Konstantin N.; Scuseria, Gustavo E.; Yakobson, Boris I.
- Physical Review B, Vol. 64, Issue 23
Experimental Demonstration of Continuous Electronic Structure Tuning via Strain in Atomically Thin MoS 2
journal, May 2013
- He, Keliang; Poole, Charles; Mak, Kin Fai
- Nano Letters, Vol. 13, Issue 6
Energetics of nanoscale graphitic tubules
journal, June 1992
- Robertson, D. H.; Brenner, D. W.; Mintmire, J. W.
- Physical Review B, Vol. 45, Issue 21
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
journal, July 2008
- Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo
- Physical Review Letters, Vol. 101, Issue 4
Two-dimensional membrane as elastic shell with proof on the folds revealed by three-dimensional atomic mapping
journal, November 2015
- Zhao, Jiong; Deng, Qingming; Ly, Thuc Hue
- Nature Communications, Vol. 6, Issue 1
Tuning the MoS 2 Edge-Site Activity for Hydrogen Evolution via Support Interactions
journal, February 2014
- Tsai, Charlie; Abild-Pedersen, Frank; Nørskov, Jens K.
- Nano Letters, Vol. 14, Issue 3
All-organic active matrix flexible display
journal, February 2006
- Zhou, Lisong; Wanga, Alfred; Wu, Sheng-Chu
- Applied Physics Letters, Vol. 88, Issue 8
Flexible polymer transistors with high pressure sensitivity for application in electronic skin and health monitoring
journal, May 2013
- Schwartz, Gregor; Tee, Benjamin C. -K.; Mei, Jianguo
- Nature Communications, Vol. 4, Issue 1
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets
journal, April 2013
- Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki
- Nature Chemistry, Vol. 5, Issue 4, p. 263-275
Bending response of single layer MoS 2
journal, February 2016
- Xiong, Si; Cao, Guoxin
- Nanotechnology, Vol. 27, Issue 10
Molecular beam epitaxy of thin HfTe 2 semimetal films
journal, October 2016
- Aminalragia-Giamini, S.; Marquez-Velasco, J.; Tsipas, P.
- 2D Materials, Vol. 4, Issue 1
Two-dimensional flexible nanoelectronics
journal, December 2014
- Akinwande, Deji; Petrone, Nicholas; Hone, James
- Nature Communications, Vol. 5, Issue 1
Fermi Level Pinning at Electrical Metal Contacts of Monolayer Molybdenum Dichalcogenides
journal, January 2017
- Kim, Changsik; Moon, Inyong; Lee, Daeyeong
- ACS Nano, Vol. 11, Issue 2
Effective in-plane stiffness and bending rigidity of armchair and zigzag carbon nanotubes
journal, October 2004
- Wang, Q.
- International Journal of Solids and Structures, Vol. 41, Issue 20
Strain engineering of selective chemical adsorption on monolayer MoS 2
journal, January 2014
- Kou, Liangzhi; Du, Aijun; Chen, Changfeng
- Nanoscale, Vol. 6, Issue 10
Density functional theory and the band gap problem
journal, September 1986
- Perdew, John P.
- International Journal of Quantum Chemistry, Vol. 30, Issue 3
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Covalently interconnected transition metal dichalcogenide networks via defect engineering for high-performance electronic devices.
text, January 2021
- Ippolito, Stefano; Kelly, Adam G.; Furlan De Oliveira, Rafael
- Apollo - University of Cambridge Repository
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
text, January 2008
- Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo
- arXiv
Elastic Bending Modulus of Single-Layer Molybdenum Disulphide (MoS2): Finite Thickness Effect
text, January 2013
- Jiang, Jin-Wu; Qi, Zenan; Park, Harold S.
- arXiv
Strain Engineering of Selective Chemical Adsorption on Monolayer MoS_2
text, January 2013
- Kou, Liangzhi; Du, Aijun; Chen, Changfeng
- arXiv
Strongly Constrained and Appropriately Normed Semilocal Density Functional
preprint, January 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- arXiv
Negative Poisson's Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides
text, January 2017
- Yu, Liping; Yan, Qimin; Ruzsinszky, Adrienn
- arXiv