Ultrasmall (3,0) carbon nanotube: a superconducting unit with strong electron-phonon coupling

Abstract

Abstract

Abstract Based on density-functional first-principles calculations, we study the electronic structures, lattice dynamics, and electron-phonon coupling (EPC) properties of the ultrasmall one-dimensional (3,0) carbon nanotube (CNT). Our studies reveal that the (3,0) CNT hosts characteristic collective phonon modes, in which the corresponding atomic vibrations can significantly modulate the electronic self-consistent potential and induce strong EPC. Our results further show that the (3,0) CNT exhibits robust phonon-mediated superconductivity under ambient pressure, with a superconducting transition temperature reaching ~33 K ( μ * = 0.10). We also find that although hole doping enhances the density of states (DOS) near the Fermi level, it simultaneously hardens the strongly coupled phonon modes and suppresses the total EPC. This result indicates that phonons play a more crucial role in the superconductivity of ultrasmall CNTs rather than the DOS alone. Therefore, we suggest that the ultrasmall (3,0) CNT can serve as a superconducting unit hosting phonon modes with strong EPC, and propose a strategy for discovering new phonon-mediated superconductors by identifying superconducting units.