Understanding into atomic structures and electronic properties from the analysis of intramolecular junctions in carbon nanotubes

Abstract

Octuplet arrangements of intra-molecular junctions (IJs) are selected and studied in order to forecast each one's atomic structure, quantum density of states of CNTs with imperfections, and electronic transmittals. Each of these can be divided into groups of triplets, specifically those that exhibit comparable characteristics to one another, such as Semiconductor_Semiconductor IJs (SC_SC IJs) (in arrangements of first, second, fifth and eight), Metal_Metal IJs (in arrangements of third and seventh) and Semiconductor_Metal IJs (in arrangements of fourth and sixth). The quantum density of states of SC_SC IJs results in semiconductors with the same order as before, but with a reduced band gap as compared to the primary standards. Additionally, a resized image of quantum density of states is provided to demonstrate the specifics of the divergence near the Fermi limit. quantum density of states for CNTs-IJs (fifth, fourth) – (fifth, fourth) (SC_SC) estimated across a handful of rings at the intersection indicated by the blue lines is shown through the illustration. The hexagonal-assembly of CNTs contains pentagons & heptagon-paired imperfections, which can alter CNTs’ helicity and their basic electronic framework. The red lines indicate the quantum density of states of Perfect-CNTs with indices (fifth, fourth). Despite being semiconductors by nature, Perfect-CNTs (fifth, fourth) exhibit a band gap around 1.22 eV. The semiconductor Perfect-CNTs with indices (seventh, fourth) have a quantum density of states that is mirrored around the Fermi limit (E = 0). Additionally, at the Fermi limit, it has a value that does not equal zero, along with a difference in particle energy. The picture shows that the behavior of CNTs-IJs quantum density of states changes from being purely semiconductor-like to becoming less like a semiconductor when mixed with metallic CNTs at the intersection. The combination of metal and semiconductor is tangible. It changes from one system to another, beginning as a semiconductor and changing into a semiconductor with a considerable number of switching operations. The observation shows that the semiconductor with the indices (seventh, third) and the metal carbon nanotubes with the indices (seventh, fourth) both have zero QDS at the Fermi energy level. Despite being diluted within a few atomic rings, the quantum density of states in the case of CNTs-IJs (seventh, third) – (seventh, fourth) remains at 0.0 at the Fermi energy level due to being diluted within a few atomic rings.