Electronic excitations in quasi-2D crystals: what theoretical quantities are relevant to experiment?

W1519654109 · 수집 2026-10-04 18:12:13

T10083 Graphene research and applications

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The ab initio theory of electronic excitations in atomically thin (quasi-two-dimensional (Q2D)) crystals presents extra challenges in comparison to both the bulk and purely 2D cases. We argue that the conventionally used energy-loss function (where , and are the dielectric function, the momentum, and the energy transfer, respectively) is not, generally speaking, the suitable quantity for the interpretation of the electron–energy loss spectroscopy (EELS) in the Q2D case, and we construct different functions pertinent to the EELS experiments on Q2D crystals. Secondly, we emphasize the importance and develop a convenient procedure of the elimination of the spurious inter-layer interaction inherent to the use of the 3D super-cell method for the calculation of excitations in Q2D crystals. Thirdly, we resolve the existing controversy in the interpretation of the so-called π and excitations in monolayer graphene by demonstrating that both dispersive collective excitations (plasmons) and non-dispersive single-particle (inter-band) transitions fall in the same energy ranges, where they strongly influence each other.

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