First-principles investigation of two-dimensional trichalcogenide and sesquichalcogenide monolayers

L. Debbichi, H. Kim, Torbjörn Björkman, O. Eriksson, S. Lebègue

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Abstract

We have used density functional theory to investigate the dynamical stability and the electronic structure of several new semiconducting two-dimensional single layers, with chemical compositions such as ABX3 and A2X3.  The calculated interlayer binding energies and the absence of imaginary states in the phonon spectra indicate the possibility to isolate them in the form of a single layer. Also, the calculated band edges reveal that some of these two-dimensional materials are promising candidates for water-splitting applications.
Original languageUndefined/Unknown
Pages (from-to)
JournalPhysical review B: Condensed matter and materials physics
Volume93
DOIs
Publication statusPublished - 2016
MoE publication typeA1 Journal article-refereed

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