Kistanov, A. A.; Shcherbinin, S. A.; Huttula , M.; Cao, W. (2020) Starfish-like phosphorus carbide nanotubes. In: Proceedings of the first virtual bilateral conference on funtional materials, BiC-FM, October 8-9, 2020, pp. 22. http://bic-fm.skoltech.ru/wp-content/uploads/2020/10/Proceedings_BiC-FM.pdf
Starfish-like phosphorus carbide nanotubes
|Author:||Kistanov, A. A.1; Shcherbinin, S. A.2; Huttula, M.1;|
1Nano and Molecular Systems Research Unit, University of Oulu, Oulu, Finland
2Southern Federal University, Rostov-on-Don, Russia
|Online Access:||PDF Full Text (PDF, 0.3 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2020102888647
Skolkovo Institute of Science and Technology,
|Publish Date:|| 2020-10-28
Recently several allotropes of a novel two-dimensional material, phosphorus carbide (PC), have been predicted theoretically and some of them have already been successfully fabricated . For one of these PC allotropes, α-PC, the possibility of its rolling to a PC nanotube (PCNT) at room temperature under compressive strain has been found . These PCNTs of different sizes exhibit high thermal stability and possess well tunable band gap. In this work, PCNT obtained by the rippling of β0-PC and β1-PC monolayers along their armchair (APCNT) and zigzag (ZPCNT) directions are investigated in the framework of density functional theory.
It has been found that most of created β-PCNTs possess starfish-like structure (see Figure 1a). The dynamical stability of these β-PCNTs has been verified using ab initio molecular dynamics calculations conducted at 300 K. It is also found that β-PCNTs of the smallest/biggest size consist of 12/44 atoms. According to electronic band structure calculations, β-PCNTs can be semiconductors, semimetals or metals depending on their size and form (see Figure 1b). Therefore, due to their extraordinary form and highly tunable band structure, β-PCNTs may find the application in traintronic, optical and photovoltaic devices.
|Pages:||22 - 22|
Proceedings of the first virtual bilateral conference on funtional materials, BiC-FM, October 8-9, 2020
Virtual bilateral conference on funtional materials, BiC-FM
|Field of Science:||
A.A.K. M.H. and W.C. acknowledges the financial support by the Academy of Finland (grant No. 311934). S.A.Sh. acknowledges the financial support by the Ministry of Education and Science of the Russian Federation (state task in the field of scientific activity, Southern Federal University), theme NBAS0110/20-3-08IF.
© 2020 The Authors.