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Controllable Phase Stabilities in Transition Metal Dichalcogenides through Curvature Engineering: First‐Principles Calculations and Continuum Prediction
Author(s) -
Ouyang Bin,
Ou Pengfei,
Song Jun
Publication year - 2018
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201800003
Subject(s) - phase transition , curvature , materials science , phase diagram , transition metal , density functional theory , structural stability , phase (matter) , condensed matter physics , bending , nanotechnology , chemical physics , chemistry , computational chemistry , physics , structural engineering , engineering , quantum mechanics , composite material , geometry , catalysis , mathematics , biochemistry
A controllable phase transition between the semiconducting 2H phase and metallic/semimetallic T (1T, 1T′, and 1T″) isomorphs provides an effective route to tune and even switch physical and electronic properties within 2D transition metal dichalcogenides (TMDs). In this study, the feasibility of curvature engineering in manipulating the structural phase is investigated employing first‐principles density functional theory (DFT) calculations and continuum mechanics analysis. With WSe 2 and MoTe 2 as TMD representatives, it is found that bending deformation can not only energetically induce 2H → T (1T, 1T′, or 1T″) phase transformation, but also kinetically facilitate the phase transition by lowering transition activation barriers. Moreover, a phase stability diagram is constructed which suggests ways of achieving both uniformly 2H → T phase transition and programming printing of T phases in 2H‐TMD membranes. The theoretical results not only suggest a new feasible experimental design strategy of phase engineering, but also sheds light on novel device design with the patterning of T phases on the 2H‐TMD membrane.