Engineering the Electronic Properties of Two-Dimensional Transition Metal Dichalcogenides by Introducing Mirror Twin Boundaries

Hannu Pekka Komsa*, Arkady V. Krasheninnikov

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

44 Citations (Scopus)


Grain boundaries in 2D materials can have marked influence on the material properties. The effects can be not only detrimental, but also beneficial in transition metal dichalcogenides (TMDs), so that controlling the density and type of the boundaries in these systems should be important for engineering their properties. However, this is often possibly only during the growth stage. Molybdenum and tungsten dichalcogenides feature a particular set of 60° mirror twin boundaries, which are reported to occur upon merging of the growing flakes, to appear during growth to accommodate for the nonstoichiometry of the sample, or to be produced a posteriori by electron irradiation or thermal annealing. Furthermore, different preparation conditions lead to different atomic structure of the boundary, which consequently exhibit different electronic properties. This has obviously garnered interest for the ability to control grain boundary types and densities. In this progress report, the recent experimental and theoretical work related to the characterization of mirror twin boundaries is reviewed. A consistent set of formation energies for the mirror twin boundaries is provided, which then allows a coherent picture on the formation mechanisms under different conditions to be drawn. Finally, the electronic structure of these boundaries is analyzed and their potential applications are discussed.

Original languageEnglish
Article number1600468
Pages (from-to)1-10
JournalAdvanced Electronic Materials
Issue number6
Publication statusPublished - 2017
MoE publication typeA1 Journal article-refereed


  • Density functional theory
  • Mirror twin boundaries
  • Transition metal dichalcogenides
  • Transmission electron microscopy


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