Graphyne is a single layer planer sheet of carbon atoms with an expected better electronic property in comparison to graphene as a wonder material. In this paper, the consequence of considering different carbon-carbon binding energy is studied by hopping energy variations in the Hamiltonian and equivalently the uniform structure is modeled. The effect of simulated circular twisting on the band structure of ϒ 2 -graphyne is analytically investigated. Also, the expansion of the lattice parameter as a result of the circular twist is modeled. Moreover, the density of states for twist steps is maintained. According to the results, the conduction and valence band energies are receding by the appearance of a band gap. Additionally, it is determined that metallic behavior in ϒ2-graphyne may alter to semiconducting by controlling the circular twisting angle which can be tested on sensor application under chemicals.
Considering the importance of single-electron transistors (SETs), many studies have been done over the past decade to develop the use of SETs and improve their efficiency in both the experimental and theoretical fields. One of the most important challenges in SETs study is their optimization for use in humancompatible Nanobots for purposes such as drug delivery and destruction of cancer cells. Therefore, the use of human-compatible molecules as an island in these transistors is very significant. In this work, the density functional theory (DFT) & non-equilibrium Green's function (NEGF) methods have been used for SETs modeling study of the first principle computations in the coulomb barricade system of SETs based upon the metal-organic complex of ascorbic acid (vitamin C), thiamine (vitamin B1), riboflavin (vitamin B2), nicotinic acid (vitamin B3), pantothenic acid (vitamin B5), pyridoxine (vitamin B6), biotin (vitamin B7) and folic acid (vitamin B9). The isolated molecules and SET structures are analyzed based upon premises of overall energies, ionization energies, affection energies, addition energies, charging energies, gate coupling constant, density of states (DOS) plot, and charge stability diagrams (CSDs). It's established that riboflavin (vitamin B2) in the habitat of SET a decline in the additional energy and has the lowest addition energy and lowest charging energy at the neutral charge in the SET environment along with higher conductivity as evident from the CSD comparison has been revealed. Summing up the results and analyses indicate that a riboflavin molecule is a suitable option for SETs with a molecular island compatible with the human body.
Carbyne material with sp-hybridized atoms has been considered as a one dimensional structure with unique properties which has been widely used in nanotechnology. In the presented work the effect of electron overlap energy in the form of electron interaction with in the unit cell and nearest neighbors is explored. In addition, the band structure variation under proposed interaction in one dimensional carbyne is investigated. The effect of overlap energy variation inside and outside the unit cell on the band gap is intended. Under proposed structure the effective mass and density of states parameters are explored. It is demonstrated that by increasing the interaction between s and p orbitals in the unit cell, the band gap increases. However, the band gap is decreased by increasing the interaction between s and p orbitals out the unit cell which can be sued as a sensing mechanism.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2025 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.