Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures
نویسندگان
چکیده
منابع مشابه
Electronic properties of blue phosphorene/graphene and blue phosphorene/graphene-like gallium nitride heterostructures.
Blue phosphorene (BlueP) is a graphene-like phosphorus nanosheet which was synthesized very recently for the first time [Nano Lett., 2016, 16, 4903-4908]. The combination of electronic properties of two different two-dimensional materials in an ultrathin van der Waals (vdW) vertical heterostructure has been proved to be an effective approach to the design of novel electronic and optoelectronic ...
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Phosphorene has been rediscovered recently, establishing itself as one of the most promising two-dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this paper, surface buckling and its effect on its electronic properties are investigated by using molecular dynamics simulations together with density functional theory ca...
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Based on the crystal structure prediction, we propose a new allotrope of phosphorene, ψ-phosphorene (ψ-P), with a porous structure, which is both thermally and dynamically stable in comparison with the previously reported allotropes. Due to its unique atom configuration, ψ-P has highly orientation-dependent mechanical properties and excellent flexibility. Calculations using the HSE functional p...
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Surface reactions with oxygen are a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy release of about 2 eV. Although the most stable oxygen adsorbed forms are electrically inactive and lead only to minor distortions of the lattice, there are low energy metastable forms which i...
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We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their nonplanar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we assign atoms in "top" positions to dark tiles and atoms in "bottom" positions to light tiles. Optimum sp3 bonding is maintained throughout the structure when ...
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2018
ISSN: 2475-9953
DOI: 10.1103/physrevmaterials.2.074001