Non-equilibrium phase transition of two-dimensional penta-graphene
Vol. 130 No. 1C (2021), Original Article
Vol. 130 No. 1C (2021)

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

Original Article
https://doi.org/10.26459/hueunijns.v130i1C.6296
Published 2021-09-30
Nguyen Thi Bao Trang
College of Natural Sciences, Can Tho University, 3/2 St., Ninh Kieu, Can Tho, Viet Nam
Le Hoang Nhan
College of Natural Sciences, Can Tho University, 3/2 St., Ninh Kieu, Can Tho, Viet Nam
Truong Quoc Tuan
College of Natural Sciences, Can Tho University, 3/2 St., Ninh Kieu, Can Tho, Viet Nam
Nguyen Truc Anh
Faculty of Basic Sciences, Can Tho University of Technology, 256 Nguyen Van Cu St., Ninh Kieu, Can Tho, Viet Nam
Dang Minh Triet*
School of Education, Can Tho University, 3/2 St., Ninh Kieu, Can Tho, Viet Nam
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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 2024Apr.25];130(1C):139-47. Available from: https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/6296
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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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