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Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory
Abstract
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons exhibit interesting properties due to reduced dimensionality, quantum confinement, and edge states, which make them suitable for various electronic and optoelectronic applications. In a previous work conducted by our group, we demonstrated that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. Here, in this following work, we investigate the interaction between the edge and the defect states in tungsten disulfide (WS2) nanoribbons with lines of W- or S-atom vacancies defects under different bending conditions, using density functional theory (DFT). To gain understanding about the limits of density functional approximations, we compare results on band gaps and energies of defect states with quasiparticle GW. We reveal interesting semiconductor-metal phase transitions, suggesting potential applications in nanoelectronics or molecular electronics. We also calculate the optical absorption of the bent and defective nanoribbons with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defective WS2 nanoribbons.
- Authors:
-
[1];
[2]
- Temple Univ., Philadelphia, PA (United States); Alvernia University, Reading, PA (United States)
- Temple Univ., Philadelphia, PA (United States); Tulane Univ., New Orleans, LA (United States)
- Publication Date:
- Research Org.:
- Temple Univ., Philadelphia, PA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
- OSTI Identifier:
- 2335780
- Grant/Contract Number:
- SC0021263; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 12; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; electronic structure; nanoribbons; density functional theory; GW method
Citation Formats
Neupane, Santosh, Tang, Hong, and Ruzsinszky, Adrienn. Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory. United States: N. p., 2023.
Web. doi:10.1103/physrevmaterials.7.124001.
Neupane, Santosh, Tang, Hong, & Ruzsinszky, Adrienn. Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory. United States. https://doi.org/10.1103/physrevmaterials.7.124001
Neupane, Santosh, Tang, Hong, and Ruzsinszky, Adrienn. Tue .
"Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory". United States. https://doi.org/10.1103/physrevmaterials.7.124001.
@article{osti_2335780,
title = {Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory},
author = {Neupane, Santosh and Tang, Hong and Ruzsinszky, Adrienn},
abstractNote = {Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons exhibit interesting properties due to reduced dimensionality, quantum confinement, and edge states, which make them suitable for various electronic and optoelectronic applications. In a previous work conducted by our group, we demonstrated that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. Here, in this following work, we investigate the interaction between the edge and the defect states in tungsten disulfide (WS2) nanoribbons with lines of W- or S-atom vacancies defects under different bending conditions, using density functional theory (DFT). To gain understanding about the limits of density functional approximations, we compare results on band gaps and energies of defect states with quasiparticle GW. We reveal interesting semiconductor-metal phase transitions, suggesting potential applications in nanoelectronics or molecular electronics. We also calculate the optical absorption of the bent and defective nanoribbons with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defective WS2 nanoribbons.},
doi = {10.1103/physrevmaterials.7.124001},
journal = {Physical Review Materials},
number = 12,
volume = 7,
place = {United States},
year = {Tue Dec 12 00:00:00 EST 2023},
month = {Tue Dec 12 00:00:00 EST 2023}
}
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Works referenced in this record:
Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides
journal, March 2013
- Terrones, Humberto; López-Urías, Florentino; Terrones, Mauricio
- Scientific Reports, Vol. 3, Issue 1
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
Probing dark excitons in atomically thin semiconductors via near-field coupling to surface plasmon polaritons
journal, June 2017
- Zhou, You; Scuri, Giovanni; Wild, Dominik S.
- Nature Nanotechnology, Vol. 12, Issue 9
First-Principles Calculations of Exciton Radiative Lifetimes in Monolayer Graphitic Carbon Nitride Nanosheets: Implications for Photocatalysis
journal, January 2021
- Re Fiorentin, Michele; Risplendi, Francesca; Palummo, Maurizia
- ACS Applied Nano Materials, Vol. 4, Issue 2
The reflectivity spectra of some group VA transition metal dichalcogenides
journal, December 1975
- Beal, A. R.; Hughes, H. P.; Liang, W. Y.
- Journal of Physics C: Solid State Physics, Vol. 8, Issue 24
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
journal, May 2016
- Yang, Zeng-hui; Peng, Haowei; Sun, Jianwei
- Physical Review B, Vol. 93, Issue 20
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Low-defect-density WS2 by hydroxide vapor phase deposition
journal, July 2022
- Wan, Yi; Li, En; Yu, Zhihao
- Nature Communications, Vol. 13, Issue 1
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Theory and Ab Initio Calculation of Radiative Lifetime of Excitons in Semiconducting Carbon Nanotubes
journal, December 2005
- Spataru, Catalin D.; Ismail-Beigi, Sohrab; Capaz, Rodrigo B.
- Physical Review Letters, Vol. 95, Issue 24
Exciton Radiative Lifetimes in Two-Dimensional Transition Metal Dichalcogenides
journal, March 2015
- Palummo, Maurizia; Bernardi, Marco; Grossman, Jeffrey C.
- Nano Letters, Vol. 15, Issue 5
Blue Photoluminescence from Chemically Derived Graphene Oxide
journal, January 2010
- Eda, Goki; Lin, Yun-Yue; Mattevi, Cecilia
- Advanced Materials, Vol. 22, Issue 4, p. 505-509
Large, non-saturating magnetoresistance in WTe2
journal, September 2014
- Ali, Mazhar N.; Xiong, Jun; Flynn, Steven
- Nature, Vol. 514, Issue 7521
Continuous Mott transition in semiconductor moiré superlattices
journal, September 2021
- Li, Tingxin; Jiang, Shengwei; Li, Lizhong
- Nature, Vol. 597, Issue 7876
Magnetic brightening and control of dark excitons in monolayer WSe2
journal, June 2017
- Zhang, Xiao-Xiao; Cao, Ting; Lu, Zhengguang
- Nature Nanotechnology, Vol. 12, Issue 9
Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons
journal, January 2022
- Neupane, Bimal; Tang, Hong; Nepal, Niraj K.
- Physical Review Materials, Vol. 6, Issue 1
Making Graphene Luminescent by Oxygen Plasma Treatment
journal, November 2009
- Gokus, T.; Nair, R. R.; Bonetti, A.
- ACS Nano, Vol. 3, Issue 12
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012
- Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
- Computer Physics Communications, Vol. 183, Issue 6
Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation
journal, September 2020
- Furness, James W.; Kaplan, Aaron D.; Ning, Jinliang
- The Journal of Physical Chemistry Letters, Vol. 11, Issue 19
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
journal, May 1998
- Albrecht, Stefan; Reining, Lucia; Del Sole, Rodolfo
- Physical Review Letters, Vol. 80, Issue 20
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Edge-dependent structural, electronic and magnetic properties of MoS2 nanoribbons
journal, January 2012
- Pan, Hui; Zhang, Yong-Wei
- Journal of Materials Chemistry, Vol. 22, Issue 15
Quantum anomalous Hall effect from intertwined moiré bands
journal, December 2021
- Li, Tingxin; Jiang, Shengwei; Shen, Bowen
- Nature, Vol. 600, Issue 7890
Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation
journal, May 1998
- Benedict, Lorin X.; Shirley, Eric L.; Bohn, Robert B.
- Physical Review Letters, Vol. 80, Issue 20
Local engineering of topological phase in monolayer MoS2
journal, December 2019
- Wang, Zhichang; Liu, Xiaoqiang; Zhu, Jianqi
- Science Bulletin, Vol. 64, Issue 23
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
Jacob’s ladder of density functional approximations for the exchange-correlation energy
conference, January 2001
- Perdew, John P.
- Density functional theory and its application to materials, AIP Conference Proceedings
Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials
journal, February 2011
- Coleman, J. N.; Lotya, M.; O'Neill, A.
- Science, Vol. 331, Issue 6017, p. 568-571
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
Lateral epitaxial growth of two-dimensional layered semiconductor heterojunctions
journal, September 2014
- Duan, Xidong; Wang, Chen; Shaw, Jonathan C.
- Nature Nanotechnology, Vol. 9, Issue 12, p. 1024-1030
Many-particle effects in the optical spectrum of a semiconductor
journal, May 1980
- Hanke, W.; Sham, L. J.
- Physical Review B, Vol. 21, Issue 10
Understanding band gaps of solids in generalized Kohn–Sham theory
journal, March 2017
- Perdew, John P.; Yang, Weitao; Burke, Kieron
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 11
Optical Spectrum of : Many-Body Effects and Diversity of Exciton States
journal, November 2013
- Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G.
- Physical Review Letters, Vol. 111, Issue 21
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
journal, September 1985
- Hybertsen, Mark S.; Louie, Steven G.
- Physical Review Letters, Vol. 55, Issue 13
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Phase patterning for ohmic homojunction contact in MoTe2
journal, August 2015
- Cho, S.; Kim, S.; Kim, J. H.
- Science, Vol. 349, Issue 6248
Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems
journal, January 2015
- Ferrari, Andrea C.; Bonaccorso, Francesco; Fal'ko, Vladimir
- Nanoscale, Vol. 7, Issue 11
Defect-Induced Photoluminescence in Monolayer Semiconducting Transition Metal Dichalcogenides
journal, January 2015
- Chow, Philippe K.; Jacobs-Gedrim, Robin B.; Gao, Jian
- ACS Nano, Vol. 9, Issue 2
Chiral tunnelling and the Klein paradox in graphene
journal, August 2006
- Katsnelson, M. I.; Novoselov, K. S.; Geim, A. K.
- Nature Physics, Vol. 2, Issue 9
Stripe phases in WSe2/WS2 moiré superlattices
journal, March 2021
- Jin, Chenhao; Tao, Zui; Li, Tingxin
- Nature Materials
Graphene nanoribbons for quantum electronics
journal, September 2021
- Wang, Haomin; Wang, Hui Shan; Ma, Chuanxu
- Nature Reviews Physics, Vol. 3, Issue 12
Exciton Dynamics in Suspended Monolayer and Few-Layer MoS 2 2D Crystals
journal, January 2013
- Shi, Hongyan; Yan, Rusen; Bertolazzi, Simone
- ACS Nano, Vol. 7, Issue 2
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
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Two-dimensional gas of massless Dirac fermions in graphene
journal, November 2005
- Novoselov, K. S.; Geim, A. K.; Morozov, S. V.
- Nature, Vol. 438, Issue 7065, p. 197-200
Spin-polarization anisotropy controlled by bending in tungsten diselenide nanoribbons and tunable excitonic states
journal, January 2023
- Tang, Hong; Neupane, Santosh; Yin, Li
- Journal of Materials Chemistry C, Vol. 11, Issue 14
Two-Dimensional Materials from Data Filtering and Ab Initio Calculations
journal, July 2013
- Lebègue, S.; Björkman, T.; Klintenberg, M.
- Physical Review X, Vol. 3, Issue 3
Experimental observation of the quantum Hall effect and Berry's phase in graphene
journal, November 2005
- Zhang, Yuanbo; Tan, Yan-Wen; Stormer, Horst L.
- Nature, Vol. 438, Issue 7065, p. 201-204
Nanoelectronics from the bottom up
journal, November 2007
- Lu, Wei; Lieber, Charles M.
- Nature Materials, Vol. 6, Issue 11
Testing the r2SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction
journal, November 2022
- Kothakonda, Manish; Kaplan, Aaron D.; Isaacs, Eric B.
- ACS Materials Au, Vol. 3, Issue 2
Strongly bound excitons in gapless two-dimensional structures
journal, September 2014
- Liang, Yufeng; Soklaski, Ryan; Huang, Shouting
- Physical Review B, Vol. 90, Issue 11
l -Cysteine-Assisted Synthesis of Layered MoS 2 /Graphene Composites with Excellent Electrochemical Performances for Lithium Ion Batteries
journal, May 2011
- Chang, Kun; Chen, Weixiang
- ACS Nano, Vol. 5, Issue 6
Generalized Kohn-Sham schemes and the band-gap problem
journal, February 1996
- Seidl, A.; Görling, A.; Vogl, P.
- Physical Review B, Vol. 53, Issue 7
Bound Excitons in Metallic Single-Walled Carbon Nanotubes
journal, June 2007
- Deslippe, Jack; Spataru, Catalin D.; Prendergast, David
- Nano Letters, Vol. 7, Issue 6
Reconfigurable exciton-plasmon interconversion for nanophotonic circuits
journal, November 2016
- Lee, Hyun Seok; Luong, Dinh Hoa; Kim, Min Su
- Nature Communications, Vol. 7, Issue 1
Spectroscopic investigation of defects in two-dimensional materials
journal, January 2017
- Wu, Zhangting; Ni, Zhenhua
- Nanophotonics, Vol. 6, Issue 6
Practical Chemical Sensors from Chemically Derived Graphene
journal, February 2009
- Fowler, Jesse D.; Allen, Matthew J.; Tung, Vincent C.
- ACS Nano, Vol. 3, Issue 2, p. 301-306
Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004
- Novoselov, K. S.
- Science, Vol. 306, Issue 5696, p. 666-669
Strongly correlated excitonic insulator in atomic double layers
journal, October 2021
- Ma, Liguo; Nguyen, Phuong X.; Wang, Zefang
- Nature, Vol. 598, Issue 7882
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965
- Hedin, Lars
- Physical Review, Vol. 139, Issue 3A
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
Coupling of excitons and defect states in boron-nitride nanostructures
journal, April 2011
- Attaccalite, C.; Bockstedte, M.; Marini, A.
- Physical Review B, Vol. 83, Issue 14
2D materials advances: from large scale synthesis and controlled heterostructures to improved characterization techniques, defects and applications
journal, December 2016
- Lin, Zhong; McCreary, Amber; Briggs, Natalie
- 2D Materials, Vol. 3, Issue 4
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
The GW method
journal, March 1998
- Aryasetiawan, F.; Gunnarsson, O.
- Reports on Progress in Physics, Vol. 61, Issue 3
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
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters
journal, April 1998
- Rohlfing, Michael; Louie, Steven G.
- Physical Review Letters, Vol. 80, Issue 15
Two-dimensional atomic crystals
journal, July 2005
- Novoselov, K. S.; Jiang, D.; Schedin, F.
- Proceedings of the National Academy of Sciences, Vol. 102, Issue 30, p. 10451-10453
Ultrafast charge transfer in atomically thin MoS2/WS2 heterostructures
journal, August 2014
- Hong, Xiaoping; Kim, Jonghwan; Shi, Su-Fei
- Nature Nanotechnology, Vol. 9, Issue 9
Exploring atomic defects in molybdenum disulphide monolayers
journal, February 2015
- Hong, Jinhua; Hu, Zhixin; Probert, Matt
- Nature Communications, Vol. 6, Issue 1
Disorder in van der Waals heterostructures of 2D materials
journal, May 2019
- Rhodes, Daniel; Chae, Sang Hoon; Ribeiro-Palau, Rebeca
- Nature Materials, Vol. 18, Issue 6
Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation
journal, November 2019
- Aschebrock, Thilo; Kümmel, Stephan
- Physical Review Research, Vol. 1, Issue 3
Quantum spin Hall effect in two-dimensional transition metal dichalcogenides
journal, November 2014
- Qian, X.; Liu, J.; Fu, L.
- Science, Vol. 346, Issue 6215
Nonblinking, Intense Two-Dimensional Light Emitter: Monolayer WS 2 Triangles
journal, November 2013
- Peimyoo, Namphung; Shang, Jingzhi; Cong, Chunxiao
- ACS Nano, Vol. 7, Issue 12
Room-temperature magnetic order on zigzag edges of narrow graphene nanoribbons
journal, October 2014
- Magda, Gábor Zsolt; Jin, Xiaozhan; Hagymási, Imre
- Nature, Vol. 514, Issue 7524
Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals
journal, September 2021
- Tran, Fabien; Doumont, Jan; Kalantari, Leila
- The Journal of Chemical Physics, Vol. 155, Issue 10
Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
journal, June 2015
- Rasmussen, Filip A.; Thygesen, Kristian S.
- The Journal of Physical Chemistry C, Vol. 119, Issue 23
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
Dynamical Excitonic Effects in Metals and Semiconductors
journal, October 2003
- Marini, Andrea; Del Sole, Rodolfo
- Physical Review Letters, Vol. 91, Issue 17
Tunable band gaps and optical absorption properties of bent MoS2 nanoribbons
journal, February 2022
- Tang, Hong; Neupane, Bimal; Neupane, Santosh
- Scientific Reports, Vol. 12, Issue 1
Synthesis of Surface-Functionalized WS 2 Nanosheets and Performance as Li-Ion Battery Anodes
journal, May 2012
- Bhandavat, R.; David, L.; Singh, G.
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 11
Electrodeposited semiconducting molybdenum selenide films. II. Optical, electrical, electrochemical and photoelectrochemical solar cell studies
journal, October 1984
- S. Chandra,
- Journal of Physics D: Applied Physics, Vol. 17, Issue 10
Single-layer MoS2 transistors
journal, January 2011
- Radisavljevic, B.; Radenovic, A.; Brivio, J.
- Nature Nanotechnology, Vol. 6, Issue 3, p. 147-150
High-Performance Single Layered WSe2 p-FETs with Chemically Doped Contacts
journal, June 2012
- Fang, Hui; Chuang, Steven; Chang, Ting Chia
- Nano Letters, Vol. 12, Issue 7, p. 3788-3792
Control of valley polarization in monolayer MoS2 by optical helicity
journal, June 2012
- Mak, Kin Fai; He, Keliang; Shan, Jie
- Nature Nanotechnology, Vol. 7, Issue 8
Valley polarization in MoS2 monolayers by optical pumping
journal, June 2012
- Zeng, Hualing; Dai, Junfeng; Yao, Wang
- Nature Nanotechnology, Vol. 7, Issue 8
Diagrammatic expansion for positive density-response spectra: Application to the electron gas
journal, March 2015
- Uimonen, A. -M.; Stefanucci, G.; Pavlyukh, Y.
- Physical Review B, Vol. 91, Issue 11