Prediction on a Missing Ferroelectric Butterfly Phosphorus Allotrope and Its Energy-Favorable Low-Dimensional Forms

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 2029 - 2038

Опубликована: Фев. 18, 2025

Elemental phosphorus exhibits a remarkable diversity of allotropes, including black, white, and violet phosphorus, each with unique structural electronic properties. Recently, has experienced renaissance in scientific interest for its potential applications across various fields. Among these, the red (RP) possesses considerable variety stacking configurations. By analyzing preference P21 building block Type II, IV, V RP we proposed novel butterfly connected scheme. This new structure's stability was well confirmed by ab initio calculations. It is characterized as semiconductor band gap 1.4 eV, exhibiting appearance. Additionally, this structure demonstrates ferroelectric behavior, making it an instance single-element materials. Furthermore, our investigation chain-type structures within carbon nanotubes (CNTs) revealed that type connection scheme represents lowest energy configuration specifically sized CNTs.

Язык: Английский

Atomic and Electronic Structures of 1D Phosphorus Nanoring and Nanohelix

ACS Nano, Год журнала: 2025, Номер unknown

Опубликована: Март 18, 2025

Elemental phosphorus, with its diverse polymorphs, presents intriguing opportunities for material design owing to ability stabilize in various allotropes. In this work, we investigate the one-dimensional (1D) phosphorus nanoring and nanohelix structure. 1D allotropes are stabilized within carbon nanotubes (CNTs) that act as nano reaction vessels. Transmission electron microscopy (TEM) imaging provides experimental evidence formation of structures. First-principles calculations show distinct orbital characters between valence conduction bands reveal strain-induced band reordering. Our findings provide a foundation further studies into topological optical properties nanostructures.

Язык: Английский

A review of updated red phosphorus-based photocatalysts

Опубликована: Янв. 1, 2025

Язык: Английский