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Issue 18, 2017
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Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search

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Abstract

Using an evolutionary algorithm, in conjunction with density functional theory (DFT) based electronic, ionic and cell relaxation, we perform an extensive search for the crystal structures of possible two dimensional (2D) allotropes of phosphorus and arsenic. In addition to previously reported allotropes like α, β, γ and δ, we discover four new allotropes, whose cohesive energies differ from that of the ground state (α and β, in the case of P and As, respectively) by merely ∼2–10 meV per atom. In terms of electrical properties, all of them are semiconductors, although the magnitude and nature of the bandgap (direct/indirect) vary considerably. We explain the diversity in terms of the atomic character of the valence and conduction bands of the allotropes. Barring a few exceptions, we find that the effective mass of both the electron and hole has marked anisotropies for most of the allotropes.

Graphical abstract: Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search

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Publication details

The article was received on 24 Dec 2016, accepted on 03 Apr 2017 and first published on 03 Apr 2017


Article type: Paper
DOI: 10.1039/C6CP08807D
Citation: Phys. Chem. Chem. Phys., 2017,19, 11282-11288
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    Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search

    S. Nahas, A. Bajaj and S. Bhowmick, Phys. Chem. Chem. Phys., 2017, 19, 11282
    DOI: 10.1039/C6CP08807D

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