Metamorphosis in Carbon Network: From Penta-Graphene to Biphenylene under Uniaxial Tension

TL;DR

This study reveals a phase transformation from penta-graphene to biphenylene under uniaxial tension, demonstrating the potential for designing 2D carbon materials with tunable properties through mechanical and thermal processes.

Contribution

It provides a microscopic understanding of the transformation mechanism between two carbon allotropes using density functional theory, highlighting the stability and electronic properties of biphenylene.

Findings

Penta-graphene transforms into biphenylene under uniaxial tension.

Biphenylene is stable and metallic in various forms.

High-temperature annealing can induce phase transition to hexa-graphene like structure.

Abstract

The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire problems. However, an understanding of the mechanism of transformation between carbon allotropes at a microscopic level is crucial for its development into highly desirable materials. In this work we report such a phase transformation between two carbon allotropes, from penta-graphene (a semiconductor) into biphenylene (a metal) under uniaxial loading. Using density functional theory we demonstrated that the phase transformation occurs through a synchronized reorganization of the carbon atoms with a simultaneous drop in energy. The results of this work confirms that penta-graphene is a meta-stable structure. On the other hand, a rigorous analysis of biphenylene suggests that it is an energetically, mechanically, dynamically and thermally stable structure, both in the form of a sheet and a tube. Its electronic structure suggests that it is metallic in both these forms. Therefore, this work unravels the possibility of phase transition in 2-D carbon systems and thereby designing nano-materials capable of altering their properties in an instant. Furthermore, heating biphenylene sheet at a high temperature (5000K) revealed another phase transformation into a more stable hexa-graphene like structure. This proposes thermal annealing as a possible method of synthesizing one 2-D carbon allotrope from another.