First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX2 (M = Mo or W and X = S or Se) under coupled electron doping and lattice deformation. With the lattice distortion and electron doping density treated as state variables, the energy surfaces of different phases were computed, and the diagrams of energetically preferred phases were constructed. These diagrams assess the competition between different phases and predict conditions of phase transitions for the TMDs considered. The interplay between lattice deformation and electron doping was identified as originating from the deformation induced band shifting and band bending. Based on our findings, a potential design strategy combining an efficient electrolytic gating and a lattice straining to achieve controllable phase engineering in TMD monolayers was demonstrated.
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9 November 2015
Research Article|
November 10 2015
Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation
Bin Ouyang;
Bin Ouyang
1Department of Mining and Materials Engineering,
McGill University
, Montreal, Quebec H3A 0C5, Canada
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Guoqiang Lan;
Guoqiang Lan
1Department of Mining and Materials Engineering,
McGill University
, Montreal, Quebec H3A 0C5, Canada
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Yinsheng Guo;
Yinsheng Guo
2Department of Chemistry,
Columbia University
, New York, New York 10027, USA
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Zetian Mi;
Zetian Mi
3Department of Electrical and Computer Engineering,
McGill University
, Montreal, Quebec H3A 0E9, Canada
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a)
Author to whom correspondence should be addressed. Electronic mail: jun.song2@mcgill.ca
Appl. Phys. Lett. 107, 191903 (2015)
Article history
Received:
July 09 2015
Accepted:
October 18 2015
Citation
Bin Ouyang, Guoqiang Lan, Yinsheng Guo, Zetian Mi, Jun Song; Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation. Appl. Phys. Lett. 9 November 2015; 107 (19): 191903. https://doi.org/10.1063/1.4934836
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