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Kistanov A. A.¹, Shcherbinin S. A.², Huttula M.¹, Cao W.¹

1 – Nano and Molecular Systems Research Unit, University of Oulu, Oulu, Finland

2 – Southern Federal University, Rostov-on-Don, Russia

stefanshcherbinin@gmail.com

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 straintronic, optical and photovoltaic devices.

Figure 1. (a) Atomic structure and (b) band gap size as a function of size of β₀– and β₁-APCNT and β₀– and β₁-ZPCNT.

Acknowledgement.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 N BAS0110/20-3-08IF.

References:

[1] X. Huang, Y. Cai, X. Feng, W. C. Tan, D. Md. N. Hasan, L. Chen, N. Chen, L. Wang, L. Huang, T. J. Duffin, C. A. Nijhuis, Y. W. Zhang, C. Lee and K. W. Ang, ACS Photonics, 5(8), 3116–3123 (2018)

[2] S. A. Shcherbinin, K. Zhou, S. V. Dmitriev, E. A. Korznikova, A. R. Davletshin and A. A. Kistanov, J. Phys. Chem. C, 124(18), 10235-10243 (2020)