jp8b11329_si_001.pdf (141.98 kB)
Electronic and Mechanical Properties of Partially Saturated Carbon and Carbon Nitride Nanothreads
journal contribution
posted on 2019-01-23, 00:00 authored by Pedro
G. Demingos, Andre R. MunizCarbon
nanothreads (NTs) are ultrathin materials synthesized by
solid-state reaction of crystalline benzene or pyridine under high
pressure. Recent experimental studies show that the sp2–sp3 conversion in C–C or C–N bonds
toward NT formation is not always complete, typically resulting in
samples constituted by a mixture of both partially and fully saturated
structures. The objective of this study is to use density functional
theory calculations to compute the mechanical and electronic properties
of partially saturated carbon and carbon nitride nanothreads and analyze
how they differ from those of conventional fully saturated NTs. The
results show that partially saturated NTs have lower ideal strengths
and stiffness compared to their fully saturated versions, but they
are still remarkably strong. The electronic behavior varies from semiconducting
to insulating, with band gaps in the range ∼1.8–4.0
eV, while fully saturated NTs usually have wider gaps (>4.0 eV).
These
results show that partially saturated nanothreads can be used for
the same applications previously suggested for fully saturated NTs
on the basis of their outstanding mechanical strength, and novel applications
may be envisioned due to their wider range of possible band gaps.