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Title: Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation

First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX{sub 2} (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.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Mining and Materials Engineering, McGill University, Montreal, Quebec H3A 0C5 (Canada)
  2. Department of Chemistry, Columbia University, New York, New York 10027 (United States)
  3. Department of Electrical and Computer Engineering, McGill University, Montreal, Quebec H3A 0E9 (Canada)
Publication Date:
OSTI Identifier:
22486042
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DIAGRAMS; PHASE STABILITY; PHASE TRANSFORMATIONS; STRAINS; SURFACES; TRANSITION ELEMENTS