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Nanoleite: a new semiconducting carbon allotrope predicted by density functional theory†‡
Ru Li,Larry A. Burchfield,Khalid Askar,Mohamed Al Fahim,Hamdan Bin Issa Al Nahyan,Daniel S. Choi
RSC Advances Pub Date : 10/22/2020 00:00:00 , DOI:10.1039/D0RA05593J
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.

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