Abstract
In this article, the disclinated modifications of two-dimensional phosphorene crystals are modelled. The modelling technique explores the crystal lattices of disclinated graphenes known as pseudo-graphenes to form a family of materials sharing the same lattice structure and symmetry. To design crystal lattice of disclinated phosphorenes Ph5-7v1 and Ph5‑6‑7v2, the structures of pseudo-graphenes G5-7v1 and G5‑6‑7v2 are chosen as reference ones, respectively. Optimization procedure done with density functional theory (DFT) calculations proves that the designed lattices of disclinated phosphorenes are structurally stable that allows to analyze the band structure of phosphorene allotropes under consideration.
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