Classification and Simulation of Structural Phase Transformation-Induced Interfacial Defects in Group VI Transition-Metal Dichalcogenide Monolayers

Yang Xia, Joel M. Berry, Mikko P. Haataja

Research output: Contribution to journalArticlepeer-review

Abstract

Polymorphic 2D materials have recently emerged as promising candidates for use in nanoelectronic devices by way of their ability to undergo structural phase transformations induced by external fields. Under cyclic transformations, however, induced interfacial defects may proliferate and compromise the system properties. Herein, we first employ geometric analysis to classify such defects generated during the 2H ↔ 1T and 2H ↔ 1T′ transformations in group VI transition-metal dichalcogenide monolayers. Then, simulations of a mesoscale model with atomistic spatial resolution are conducted to assess the proliferation of such defects during cyclic 2H ↔ 1T transformations. It is shown that defect densities reach a steady state, with the 2H phase remaining more pristine than the 1T and 1T′ states. We expect that the effects of these defects on the device performance are application-dependent and will require further inquiry.

Original languageEnglish (US)
Pages (from-to)9445-9450
Number of pages6
JournalNano Letters
Volume23
Issue number20
DOIs
StatePublished - Oct 25 2023

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanical Engineering
  • Bioengineering
  • General Chemistry
  • General Materials Science

Keywords

  • 2D materials
  • interfacial defects
  • phase transformations
  • transition-metal dichalcogenides

Fingerprint

Dive into the research topics of 'Classification and Simulation of Structural Phase Transformation-Induced Interfacial Defects in Group VI Transition-Metal Dichalcogenide Monolayers'. Together they form a unique fingerprint.

Cite this