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Kinetics and Atomic Mechanisms of Structural Phase Transformations in Photoexcited Monolayer TMDCs

Published online by Cambridge University Press:  29 January 2018

Aravind Krishnamoorthy
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Lindsay Bassman
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Rajiv K. Kalia
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Aiichiro Nakano
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Fuyuki Shimojo
Affiliation:
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Priya Vashishta
Affiliation:
Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089
Corresponding
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Abstract

Rapid transitions between semiconducting and metallic phases of transition-metal dichalcogenides are of interest for 2D electronics applications. Theoretical investigations have been limited to using thermal energy, lattice strain and charge doping to induce the phase transition, but have not identified mechanisms for rapid phase transition. Here, we use density functional theory to show how optical excitation leads to the formation of a low-energy intermediate crystal structure along the semiconductor-metal phase transition pathway. This metastable crystal structure results in significantly reduced barriers for the semiconducting-metal phase transition pathway leading to rapid transition in optically excited crystals.

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Copyright
Copyright © Materials Research Society 2018 

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Kinetics and Atomic Mechanisms of Structural Phase Transformations in Photoexcited Monolayer TMDCs
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