Electronic and transport properties of new carbon nanoribbons with 5–8–5 carbon rings: tuning stability by the edge shape effect

Abstract

We predicted the existence of five carbon nanoribbons based on POPGraphene, by first-principles calculations.

Theoretical investigation of width effects in the electronic and transport properties of carbon nanoribbons with 5-8-5 carbon rings: a first-principles study

“…To define them, we investigated all the possible different edge configurations in the zigzag (zz) and armchair (ac) directions as defined for the 2D POPG structure, 37 using the same shape at the top and bottom. 41 The chosen zz and ac cutting orientation is also justified by the electronic properties (see Fig. 3 and 4 for an insight), which show the same pattern in the zz and ac directions.…”

“…34–36 Furthermore, the cohesive energy results show that the penta-rings have a major role in nanoribbon stability with the variation of the width (a generalization of the results presented in ref. 41), since the nanoribbons with this edge termination have the lowest E coh values, and the zzP1 cases have the lowest E coh variation (Δ E coh = 0.51 eV/atom). Furthermore, the structural results suggest that most of the nanoribbons experience a uniaxial tensile strain application due to the edge shape and width effect, but the width effect has a major role in this phenomenon, since this uniaxial tensile strain effect increases with the decrease of the nanoribbon width (quantum confinement effect).…”

“…Since the prediction of POPG structures, several works have investigated their properties and applications as nanotubes 38 and membranes, 39 analyzed the edge shape and hydrogen edge passivation effect in the corresponding carbon nanoribbons, 40,41 and also proposed analogous structures like POP-nitro-graphene. 42 However, the effect of width on the electronic and transport properties of POPG nanoribbons has not been investigated yet in the literature.…”

All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor

“…[22][23][24][25] In addition, due to the bipolar characteristics of halide perovskites, they can act as p-/n-type semiconductors based on the interaction between the sensor surface and the gas. [26][27][28] Because of this unique and ideal performance, halide perovskites have attracted extensive attention in the field of gas sensors. At the same time, due to the abundance of halide perovskite family members, they have shown excellent performance in the detection of a variety of gases, including nitrogen dioxide, 29,30 acetone, 31,32 dopamine, 33 ammonia, 34,35 oxygen, 36 ethanol, 37 and hydrogen sulfide.…”