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

In order to search for optimal one-dimensional (1D) superconductors with a high transition temperature (Tc), 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 Tc 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 Tc ≈ 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 Tc of about 18, 17, and 29 K, respectively. These results may inspire the synthesis and discovery of optimal high-Tc 1D superconductors experimentally.