Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene

URN to cite this document:: urn:nbn:de:bvb:355-epub-383055
DOI to cite this document:: 10.5283/epub.38305

Frank, T. ; Derian, R. ; Tokár, K. ; Mitas, L. ; Fabian, J.

; Štich, I.

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Date of publication of this fulltext: 06 Feb 2019 10:27

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Abstract

The quantum Monte Carlo (QMC) method is applied to obtain the fundamental (quasiparticle) electronic band gap Delta(f) of a semiconducting two-dimensional phosphorene whose optical and electronic properties fill the void between graphene and 2D transition-metal dichalcogenides. Similarly to other 2D materials, the electronic structure of phosphorene is strongly influenced by reduced screening, ...