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

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Frank, T. ; Derian, R. ; Tokár, K. ; Mitas, L. ; Fabian, J. ; Štich, I.
Date of publication of this fulltext: 06 Feb 2019 10:27


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, ...


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