Non-equilibrium phase transition of two-dimensional penta-graphene
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Keywords

Graphene
Penta-graphene
chuyển pha phi cân bằng
mô phỏng động học phân tử Graphene
Penta-graphene
non-equilibrium phase transition
molecular dynamic simulations

How to Cite

1.
Nguyễn NTBT, Lê HN, Trương QT, Nguyễn TA, Đặng MT. Non-equilibrium phase transition of two-dimensional penta-graphene. hueuni-jns [Internet]. 2021Sep.30 [cited 2021Oct.23];130(1C):139-47. Available from: http://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/6296

Abstract

Graphene has received enormous attention in the semiconductor industry during the last two decades. However, since graphene is a gapless semiconductor, it has critical challenges to be engineered into semiconductor devices. Recent reports have shown that penta-graphene stands out as a promising semiconductor candidate with an electronic bandgap between 2.2 and 4.3 eV; thus, it can surmount graphene’s obstacles. However, when being heated, penta-graphene can transform its configurations from pentagonal lattices to hexagonal graphene-like heterostructures, resulting in a significant electronic modification. In this paper, we investigate the effect of heating rates on the non-equilibrium phase transition of a two-dimensional penta-graphene by using molecular dynamic simulations. We have shown that, with a fast-heating process, penta-graphene naturally transforms to graphene without a clear phase separation point. Nevertheless, with a sufficiently slow heating protocol, this transition is a first-order phase transition from a pentagonal to a more stable hexagonal configuration. These results provide the possibility to implement penta-graphene in future optoelectronic devices.

https://doi.org/10.26459/hueunijns.v130i1C.6296
PDF (Vietnamese)

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