Highly stable $n$-type carbon nanotubes (CNTs) are essential for the development of high-performance CNT-based field-effect transistors. However, current $n$-type CNTs predominantly rely on the contact of a low-work-function metal electrode, but they are prone to oxidation and consequently exhibit increased contact resistance. Therefore, in this work we proposed a feasible strategy for high-throughput screening of cubic-phase nanowire infillings to achieve $n$-type single-walled CNTs (SWCNTs) by first-principles calculations. Firstly, two key nanowire descriptors (low work function and large internal band gap) were introduced which not only maintain the original transport properties but also realize highly stable electron injection of SWCNTs. Moreover, taking the cubic space group $Pm\overline{3}m$ as an example, ten promising cubic-phase nanowire candidates were identified through descriptor-based high-throughput screening. Meanwhile, we further verified the $n$-type SWCNTs with nanowires infilling by calculating the charge transfer, the difference charge density, and the electronic structures. Crucially, the transferred charge is positively correlated with the work-function difference between the nanowires and the SWCNT host. Our findings establish a practical strategy for selecting cubic-phase nanowire fillers to enable low-power CNT-based electronic devices.

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• Electronic structure
• Nanotubes
• Nanowires
• Density functional calculations
• High-throughput calculations