Starfish-like phosphorus carbide nanotubes
Kistanov, A. A.; Shcherbinin, S. A.; Huttula, M.; Cao, W. (2020-10-08)
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
© 2020 The Authors.
https://rightsstatements.org/vocab/InC/1.0/
https://urn.fi/URN:NBN:fi-fe2020102888647
Tiivistelmä
Abstract
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 [1]. 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 [2]. 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.
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