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Evaluation of defects in two-dimensional MoTe2: from point to extended defects

Ghorbani-Asl, Mahdi; Lehnert, T.; Köster, J.; Komsa, H.-P.; Kaiser, U.; Krasheninnikov, A.


Defects frequently govern the characteristics of solids, e.g., mechanical or optical properties. They also provide an efficient way to engineer materials properties, similar to doping in semiconductors. Using first-principles calculations combined with high-resolution transmission electron microscopy experiments, we study the creation, agglomeration, and evolution of vacancies in monolayer MoTe 2 under electron irradiation. Various types of point and extended defects are studied and their atomic structures and formation energies are determined. The stability of flower-like defects and trefoil-like defects are compared with the line vacancies. Our results show that single Te vacancies have a tendency for agglomeration into vacancy lines. The stability of line defects is also found to be dependent on their orientation. We have also studied the effects of uniaxial and biaxial strain on the stability and dynamics of line defects. Our electronic structure calculations show that the defects can change the electronic properties of MoTe2, suggesting new opportunities for defect engineering in these layered materials.

Keywords: 2D materials beyond graphene; TMDCs; defects; MoTe2

Involved research facilities

Related publications

  • Lecture (Conference)
    DPG Spring Meeting, 16.03.2018, Berlin, Germany
  • Poster
    Conference on Physics of Defects in Solids: Quantum Mechanics Meets Topology, 09.07.2018, ICTP, Trieste, Italy
  • Poster
    Flatlands beyond Graphene, 03.09.2018, Leipzig, Germany


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