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Hopping parameters for tunnel coupling in 2D materials

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Abstract

Using Bardeen’s approach and orbital wave functions obtained by the algorithm of Herman and Skillman, we calculated interatomic matrix elements for tunnel interaction between the atoms from the set of B, C, N, Si, P, S, Ti, V, Se, Mo, Te and W, which constitute many 2D materials. In a wide range of interatomic distances, these values are approximated by simple functions with a small set of parameters. The results are presented in reference tables. These results will be useful for describing different tunnel phenomena in low-dimensional materials using the tight-binding approach.

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Authors and Affiliations

  1. Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, Dubna, Moscow Region, Russia, 141980

    V. L. Katkov & D. A. Lobanov

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  1. V. L. Katkov
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  2. D. A. Lobanov
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Correspondence to V. L. Katkov.

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Katkov, V.L., Lobanov, D.A. Hopping parameters for tunnel coupling in 2D materials. J Comput Electron 18, 138–145 (2019). https://doi.org/10.1007/s10825-018-1281-y

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