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DS: Fachverband Dünne Schichten
DS 5: 2D Materials and their Heterostructures II: Graphene and Graphene Containing Heterostructures
DS 5.1: Talk
Tuesday, March 19, 2024, 09:30–09:45, A 053
Strain-modulated defect engineering of two-dimensional materials — •Prosun Santra1, Sadegh Ghaderzadeh2, Mahdi Ghorbani-Asl1, Hannu-Pekka Komsa3, Elena Besley2, and Arkady Krasheninnikov1 — 1Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany. — 2School of Chemistry, University of Nottingham, Nottingham, U.K. — 3Microelectronics Research Unit, University of Oulu, Oulu, Finland.
We have studied the response to external strain of h-BN, graphene, MoSe2, and phosphorene, four archetypal 2D materials, which contain substitutional impurities, using first-principles calculations. We find that the formation energy of the defect structures can either increase or decrease with bi-axial tensile strain, depending on the atomic radius of the impurity atom which can be larger or smaller than that of the host atom. Analysis of the strain maps indicates that this behavior is associated with the compressive or tensile local strains produced by the impurities that interfere with the external strain. The discovered trends are consistent across all studied 2D materials and are likely to be general. Our findings open up opportunities for combined strain- and defect-engineering to tailor the opto-electronic properties of 2D materials, and specifically, the location and properties of single-photon emitters.
Keywords: two-dimensional materials; defects; strain; first-principles calculations; single-photo emission