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On the exfoliation and anisotropic thermal expansion of black phosphorus

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Abstract

Black phosphorus is a bulk solid allotrope of elemental phosphorus and can be seen as an infinite stack of phosphorene sheets. It is interesting from a technological point of view as well as from an electronic structure perspective due to the importance of electron correlation effects. In a recent paper [M. Schütz, L. Maschio, A. J. Karttunen and D. Usvyat, J. Phys. Chem. Lett., 2017, 8, 1290–1294] a highly accurate exfoliation energy has been computed. Building upon these results we carefully benchmark various dispersion-corrected density functional approximations. The choice of the range-separating function that suppresses London dispersion at short interatomic distances apparently has a substantial influence on the results. Having chosen the suitable functional, we have computed the thermal expansion coefficients of black phosphorous via a quasi-harmonic approximation. The computed coefficients manifest a strong anisotropy between the two in-plane directions. Our calculations, however, do not support the existence of negative thermal expansion in black phosphorus, as reported in some theoretical studies.

Graphical abstract: On the exfoliation and anisotropic thermal expansion of black phosphorus

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Publication details

The article was received on 18 Jun 2018, accepted on 24 Jul 2018 and first published on 24 Jul 2018


Article type: Communication
DOI: 10.1039/C8CC04855J
Citation: Chem. Commun., 2018, Advance Article
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    On the exfoliation and anisotropic thermal expansion of black phosphorus

    G. Sansone, A. J. Karttunen, D. Usvyat, M. Schütz, J. G. Brandenburg and L. Maschio, Chem. Commun., 2018, Advance Article , DOI: 10.1039/C8CC04855J

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