Jump to main content
Jump to site search

Issue 70, 2018
Previous Article Next Article

On the exfoliation and anisotropic thermal expansion of black phosphorus

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
18 Jun 2018
Accepted
24 Jul 2018
First published
24 Jul 2018

Chem. Commun., 2018,54, 9793-9796
Article type
Communication

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, 54, 9793
DOI: 10.1039/C8CC04855J

Social activity

Search articles by author

Spotlight

Advertisements