High-Throughput Screening of Element-Doped Carbon Nanotubes Toward an Optimal One-Dimensional Superconductor

Tao Bo; Yanan Wang; Yingzong Liang; Xinbao Liu; Jun Ren; Hongming Weng; Miao Liu; Sheng Meng

doi:10.1021/acs.jpclett.1c02000

High-Throughput Screening of Element-Doped Carbon Nanotubes Toward an Optimal One-Dimensional Superconductor

J Phys Chem Lett. 2021 Jul 22;12(28):6667-6675. doi: 10.1021/acs.jpclett.1c02000. Epub 2021 Jul 13.

Authors

Tao Bo^{1

2}, Yanan Wang^{1

2}, Yingzong Liang^{1

2}, Xinbao Liu², Jun Ren³, Hongming Weng^{1

2}, Miao Liu^{1

2}, Sheng Meng^{1

2}

Affiliations

¹ Songshan Lake Materials Laboratory, Dongguan, Guangdong 523808, China.
² Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
³ State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084, China.

PMID: 34255528
DOI: 10.1021/acs.jpclett.1c02000

Abstract

In order to search for optimal one-dimensional (1D) superconductors with a high transition temperature (T_c), we performed high-throughput computation on the phonon dispersion, electron-phonon coupling (EPC), and superconducting properties of (5,0), (3,3), and element-doped (3,3) carbon nanotubes (CNTs) based on first-principles calculations. We find that the CNT (5,0) is superconductive with T_c of 7.9 K, while the (3,3) CNT has no superconductivity. However, by high-throughput screening of about 50 elements in the periodic table, we identified that 14 elemental dopants can make the (3,3) CNT dynamically stable and superconducting. The high T_c ≈ 28 K suggests that the Si-doped (3,3) CNT is an excellent one-dimensional (1D) superconductor. In addition, the Al-, In-, and La-doped (3,3) CNTs are also great 1D superconductor candidates with a T_c of about 18, 17, and 29 K, respectively. These results may inspire the synthesis and discovery of optimal high-T_c 1D superconductors experimentally.