Modelling of disclinated phosphorene crystals

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Letters on Materials

سال: 2023

ISSN: ['2218-5046', '2410-3535']

DOI: https://doi.org/10.22226/2410-3535-2023-1-45-49