Structural transformations in two-dimensional transition-metal dichalcogenide MoS2 under electron beam: insights from first-principles calculations


Structural transformations in two-dimensional transition-metal dichalcogenide MoS2 under electron beam: insights from first-principles calculations

Kretschmer, S.; Komsa, H.-P.; Bøggild, P.; Krasheninnikov, A. V.

Recently a phase transition from the hexagonal 1H to trigonal distorted 1T'-phase in two-dimensional (2D) MoS2 has been induced by electron irradiation [1]. Using density functional theory calculations, we study the energetics of these stable and metastable phases when electric charge, mechanical strain and vacancies are present. Based on the results of our calculations, we propose an explanation for this phenomenon which is likely promoted by charge redistribution in the monolayer combined with vacancy formation due to electron beam and associated mechanical strain in the sample. Considering variations of the total energy difference between both phases the described mechanism can be extended to other transition-metal dichalcogenides.

Keywords: phase transition; two-dimensional; transition-metal dichalcogenides; electron irradiation; electron beam

  • Poster
    17th International Conference on Density-Functional Theory and its Applications, 21.-25.08.2017, Tällberg, Sweden

Permalink: https://www.hzdr.de/publications/Publ-26875
Publ.-Id: 26875