Nanoleite: a new semiconducting carbon allotrope predicted by density functional theory.

ABSTRACT: In this report, a new carbon allotrope named nanoleite is proposed. Its crystal structure is constructed by embedding carbon nanotubes into the matrix of lonsdaleite periodically, leading to a hexagonal primitive unit cell. The equilibrium structure of nanoleite is fully relaxed by density functional theory calculation, and we demonstrate that nanoleite is a semiconductor with an indirect energy bandgap of 2.06 eV. Furthermore, it has a high absorption coefficient in the visible spectrum range, which is comparable to that of the gallium arsenide and indium phosphide. X-ray diffraction patterns and phonon modes are also studied.

SUBMITTER: Li R 

PROVIDER: S-EPMC9057361 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature