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

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.

Original languageBritish English
Pages (from-to)38782-38787
Number of pages6
JournalRSC Advances
Volume10
Issue number64
DOIs
StatePublished - 22 Oct 2020

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