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.
منابع مشابه
ψ-Phosphorene: a new allotrope of phosphorene.
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...
متن کاملComputational Modelling of Single Crystals
The physical basis of computationally tractable models of crystalline plasticity is reviewed. A statistical mechanical model of dislocation motion through forest dislocations is formulated. Following Franciosi and co-workers, the strength of the short-range obstacles introduced by the forest dislocations is allowed to depend of the mode of interaction. The kinetic equations governing dislocatio...
متن کاملTiling phosphorene.
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 ...
متن کاملZigzag phosphorene nanoribbons: one-dimensional resonant channels in two-dimensional atomic crystals
We theoretically investigate phosphorene zigzag nanoribbons as a platform for constriction engineering. In the presence of a constriction at one of the edges, quantum confinement of edge-protected states reveals conductance peaks, if the edge is uncoupled from the other edge. If the constriction is narrow enough to promote coupling between edges, it gives rise to Fano-like resonances as well as...
متن کاملBiaxial disclinated states in nematic elastomers
We use a continuum model to investigate the isochoric axial contraction and expansion of a right circular cylindrical specimen composed of a nematic elastomer that is cross-linked in a uniaxial state and then annealed. We build on previous work by relaxing the constraint that the molecular conformation be spherical or uniaxial, allowing instead for biaxiality. The material exhibits an energetic...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
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