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• W2810625941 abstract "Structural and electronic changes induced by optical excitation is a promising technique for functionalization of 2D crystals. Characterizing the effect of excited electronic states on the in-plane covalent bonding network as well as the relatively weaker out-of-plane dispersion interactions is necessary to tune photo-response in these highly anisotropic crystal structures. In-plane atom dynamics was measured using pump-probe experiments and characterized using ab initio simulations, but the effect of electronic excitation on weak out-of-plane van der Waals bonds is less well-studied. We use non-adiabatic quantum molecular dynamics to investigate atomic motion in photoexcited MoS2 bilayers. We observe a strong athermal reduction in the lattice parameter along the out-of-plane direction within 100 fs after electronic excitation, resulting from redistribution of electrons to excited states that have lesser anti-bonding character between layers. This non-trivial behavior of weakly bonded interactions during photoexcitation could have potential applications for modulating properties in materials systems containing non-covalent interactions like layered materials and polymers." @default.
• W2810625941 created "2018-07-10" @default.
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• W2810625941 date "2018-07-16" @default.
• W2810625941 modified "2023-09-23" @default.
• W2810625941 title "Photo-induced lattice contraction in layered materials" @default.
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• W2810625941 doi "https://doi.org/10.1088/1361-648x/aad022" @default.
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• W2810625941 hasPublicationYear "2018" @default.
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