Air Passivation of Chalcogen Vacancies in Two‐Dimensional Semiconductors
Abstract
Abstract Defects play important roles in semiconductors (SCs). Unlike those in bulk SCs, defects in two‐dimensional (2D) SCs are exposed to the surrounding environment, which can potentially modify their properties/functions. Air is a common environment, yet its impact on the defects in 2D SCs still remains elusive. Here we study the interaction between air and chalcogen vacancies (V X ), the most typical defects in 2D SCs. Although the interaction is weak for most molecules in air, O 2 can be chemisorbed at V X with a barrier that correlates with the SC cohesive energy and can be overcome even at room temperature for certain SCs. Importantly, the chemisorbed O 2 changes the V X from commonly believed harmful carrier‐traps to electronically benign sites. This unusual behavior originates from the isovalence between O 2 and X when bonded with metal. Based on these findings, a facile approach is proposed to improve the performance of 2D SCs by using air/O 2 to passivate the defects.
- Authors:
-
[1];
- National Renewable Energy Laboratory Golden CO USA
- National Renewable Energy Laboratory Golden CO USA, Beijing Computational Science Research Center Beijing China
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1401848
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Angewandte Chemie
- Additional Journal Information:
- Journal Name: Angewandte Chemie Journal Volume: 128 Journal Issue: 3; Journal ID: ISSN 0044-8249
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Liu, Yuanyue, Stradins, Pauls, and Wei, Su‐Huai. Air Passivation of Chalcogen Vacancies in Two‐Dimensional Semiconductors. Germany: N. p., 2015.
Web. doi:10.1002/ange.201508828.
Liu, Yuanyue, Stradins, Pauls, & Wei, Su‐Huai. Air Passivation of Chalcogen Vacancies in Two‐Dimensional Semiconductors. Germany. https://doi.org/10.1002/ange.201508828
Liu, Yuanyue, Stradins, Pauls, and Wei, Su‐Huai. Tue .
"Air Passivation of Chalcogen Vacancies in Two‐Dimensional Semiconductors". Germany. https://doi.org/10.1002/ange.201508828.
@article{osti_1401848,
title = {Air Passivation of Chalcogen Vacancies in Two‐Dimensional Semiconductors},
author = {Liu, Yuanyue and Stradins, Pauls and Wei, Su‐Huai},
abstractNote = {Abstract Defects play important roles in semiconductors (SCs). Unlike those in bulk SCs, defects in two‐dimensional (2D) SCs are exposed to the surrounding environment, which can potentially modify their properties/functions. Air is a common environment, yet its impact on the defects in 2D SCs still remains elusive. Here we study the interaction between air and chalcogen vacancies (V X ), the most typical defects in 2D SCs. Although the interaction is weak for most molecules in air, O 2 can be chemisorbed at V X with a barrier that correlates with the SC cohesive energy and can be overcome even at room temperature for certain SCs. Importantly, the chemisorbed O 2 changes the V X from commonly believed harmful carrier‐traps to electronically benign sites. This unusual behavior originates from the isovalence between O 2 and X when bonded with metal. Based on these findings, a facile approach is proposed to improve the performance of 2D SCs by using air/O 2 to passivate the defects.},
doi = {10.1002/ange.201508828},
journal = {Angewandte Chemie},
number = 3,
volume = 128,
place = {Germany},
year = {Tue Nov 24 00:00:00 EST 2015},
month = {Tue Nov 24 00:00:00 EST 2015}
}
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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
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
Hysteresis in Single-Layer MoS 2 Field Effect Transistors
journal, May 2012
- Late, Dattatray J.; Liu, Bin; Matte, H. S. S. Ramakrishna
- ACS Nano, Vol. 6, Issue 6
Environmental Changes in MoTe 2 Excitonic Dynamics by Defects-Activated Molecular Interaction
journal, April 2015
- Chen, Bin; Sahin, Hasan; Suslu, Aslihan
- ACS Nano, Vol. 9, Issue 5
Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged and free excitons
journal, September 2013
- Tongay, Sefaattin; Suh, Joonki; Ataca, Can
- Scientific Reports, Vol. 3, Issue 1
Towards intrinsic charge transport in monolayer molybdenum disulfide by defect and interface engineering
journal, October 2014
- Yu, Zhihao; Pan, Yiming; Shen, Yuting
- Nature Communications, Vol. 5, Issue 1
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Large, non-saturating magnetoresistance in WTe2
journal, September 2014
- Ali, Mazhar N.; Xiong, Jun; Flynn, Steven
- Nature, Vol. 514, Issue 7521
Screened hybrid density functionals applied to solids
journal, April 2006
- Paier, J.; Marsman, M.; Hummer, K.
- The Journal of Chemical Physics, Vol. 124, Issue 15
Layered Nanojunctions for Hydrogen-Evolution Catalysis
journal, March 2013
- Hou, Yidong; Laursen, Anders B.; Zhang, Jinshui
- Angewandte Chemie, Vol. 125, Issue 13
Gas adsorption on MoS2 monolayer from first-principles calculations
journal, March 2014
- Zhao, Shijun; Xue, Jianming; Kang, Wei
- Chemical Physics Letters, Vol. 595-596
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
Air-Stable Surface Charge Transfer Doping of MoS 2 by Benzyl Viologen
journal, May 2014
- Kiriya, Daisuke; Tosun, Mahmut; Zhao, Peida
- Journal of the American Chemical Society, Vol. 136, Issue 22
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
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
Graphene Analogues of Inorganic Layered Materials
journal, October 2013
- Rao, C. N. R.; Ramakrishna Matte, H. S. S.; Maitra, Urmimala
- Angewandte Chemie International Edition, Vol. 52, Issue 50
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
Exploring atomic defects in molybdenum disulphide monolayers
journal, February 2015
- Hong, Jinhua; Hu, Zhixin; Probert, Matt
- Nature Communications, Vol. 6, Issue 1
Transparent ZnO Thin-Film Transistors on Glass and Plastic Substrates Using Post-Sputtering Oxygen Passivation
journal, June 2009
- Liu, Chien Cheng; Wu, Meng Lun; Liu, Kuang Chung
- Journal of Display Technology, Vol. 5, Issue 6
Electronics based on two-dimensional materials
journal, October 2014
- Fiori, Gianluca; Bonaccorso, Francesco; Iannaccone, Giuseppe
- Nature Nanotechnology, Vol. 9, Issue 10
Controlling the Metal to Semiconductor Transition of MoS 2 and WS 2 in Solution
journal, January 2015
- Chou, Stanley S.; Huang, Yi-Kai; Kim, Jaemyung
- Journal of the American Chemical Society, Vol. 137, Issue 5
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Layered Nanojunctions for Hydrogen-Evolution Catalysis
journal, February 2013
- Hou, Yidong; Laursen, Anders B.; Zhang, Jinshui
- Angewandte Chemie International Edition, Vol. 52, Issue 13
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
Graphen-analoge anorganische Schichtmaterialien
journal, October 2013
- Rao, C. N. R.; Ramakrishna Matte, H. S. S.; Maitra, Urmimala
- Angewandte Chemie, Vol. 125, Issue 50
Two-Dimensional Mono-Elemental Semiconductor with Electronically Inactive Defects: The Case of Phosphorus
journal, August 2014
- Liu, Yuanyue; Xu, Fangbo; Zhang, Ziang
- Nano Letters, Vol. 14, Issue 12
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
Two-dimensional flexible nanoelectronics
journal, December 2014
- Akinwande, Deji; Petrone, Nicholas; Hone, James
- Nature Communications, Vol. 5, Issue 1
The Influence of Water on the Optical Properties of Single-Layer Molybdenum Disulfide
journal, March 2015
- Varghese, Joseph O.; Agbo, Peter; Sutherland, Alexander M.
- Advanced Materials, Vol. 27, Issue 17
Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field
journal, January 2013
- Yue, Qu; Shao, Zhengzheng; Chang, Shengli
- Nanoscale Research Letters, Vol. 8, Issue 1
Wide-Range Controllable n-Doping of Molybdenum Disulfide (MoS 2 ) through Thermal and Optical Activation
journal, February 2015
- Park, Hyung-Youl; Lim, Myung-Hoon; Jeon, Jeaho
- ACS Nano, Vol. 9, Issue 3
Electronic Structure Basis for the Extraordinary Magnetoresistance in
journal, November 2014
- Pletikosić, I.; Ali, Mazhar N.; Fedorov, A. V.
- Physical Review Letters, Vol. 113, Issue 21
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
Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study
journal, June 2014
- Binder, Jan Felix; Pasquarello, Alfredo
- Physical Review B, Vol. 89, Issue 24
Broad-Range Modulation of Light Emission in Two-Dimensional Semiconductors by Molecular Physisorption Gating
journal, May 2013
- Tongay, Sefaattin; Zhou, Jian; Ataca, Can
- Nano Letters, Vol. 13, Issue 6
The Effect of Atmosphere and ZnO Morphology on the Performance of Hybrid Poly(3-hexylthiophene)/ZnO Nanofiber Photovoltaic Devices
journal, November 2007
- Olson, Dana C.; Shaheen, Sean E.; Collins, Reuben T.
- The Journal of Physical Chemistry C, Vol. 111, Issue 44