Article
Phase stability of transition metal dichalcogenide by competing ligand field stabilization and charge density wave
2D Materials
(2015)
Abstract
Transition metal dichalcogenides (TMDs) have been investigated extensively for potential application as device materials in recent years. TMDs are found to be stable in trigonal prismatic (H), octahedral (T), or distorted octahedral (Td) coordination of the transition metal. However, the detailed understanding of stabilities of TMDs in a particular phase is lacking. In this work, the detailed TMD phase stability using first-principles calculations based on density functional theory (DFT) has been investigated to clarify the mechanism of phase stabilities of TMDs, consistent with the experimental observation. Our results indicate that the phase stability of TMDs can be explained considering the relative strength of two competing mechanisms: ligand field stabilization of d-orbitals corresponding to transition metal coordination geometry, and charge density wave (CDW) instability accompanied by a periodic lattice distortion (PLD) causing the phase transition in particular TMDs.
Disciplines
Publication Date
September 25, 2015
DOI
10.1088/2053-1583/2/3/035019
Publisher Statement
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This article was published in 2D Materials, volume 2, issue 3, 2015, and can also be found online here.
Citation Information
Santosh KC, Chenxi Zhang, Suklyun Hong, Robert M. Wallace, et al.. "Phase stability of transition metal dichalcogenide by competing ligand field stabilization and charge density wave" 2D Materials Vol. 2 Iss. 3 (2015) ISSN: 2095-8099 Available at: http://works.bepress.com/santosh-kc/18/
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