Electronic structures of zigzag (n,0), armchair (n,n), and chiral (n,m) α-graphyne nanotubes (αGNTs) with n = 2-7 were investigated using density functional tight binding calculations. Oscillatory behavior of the band gaps with a period of every (n - m) = 3 was found for each tube. According to the periodicity, αGNTs could be classified into three families, and their band gaps were in the increasing order of (n - m) = 3a < 3a + 1 < 3a + 2. Among the three families, αGNTs with (n - m) = 3a became effectively semimetallic when the tube size was larger than approximately 2 nm, while the other families remained semiconducting.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c7cp00137a | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
We analyze the single-photon band structure and the transport of a single photon in a one-dimensional coupled-spinning-resonator chain. The time-reversal symmetry of the resonators chain is broken by the spinning of the resonators, instead of external or synthetic magnetic field. Two nonreciprocal single-photon band gaps can be obtained in the coupled-spinning-resonator chain, whose width depends on the angular velocity of the spinning resonator.
View Article and Find Full Text PDFEnhanced photocatalytic degradation of Rhodamine B using polyaniline-coated XTiO(X = Co, Ni) nanocomposites.
Sci Rep
January 2025
Laboratory of Materials, Nanotechnologies and Environment, Center of Sciences of Materials, Faculty of Sciences, Mohammed V University in Rabat, Avenue Ibn Battouta, BP:1014, 10000, Rabat, Morocco.
In this study, novel polyaniline-coated perovskite nanocomposites (PANI@CoTiO and PANI@NiTiO) were synthesized using an in situ oxidative polymerization method and evaluated for the photocatalytic degradation of Rhodamine B (RhB) a persistent organic pollutant. The nanocomposites displayed significantly enhanced photocatalytic efficiency compared to pure perovskites. The 1%wt PANI@NiTiO achieved an impressive 94% degradation of RhB under visible light after 180 min, while 1wt.
View Article and Find Full Text PDF2D WS2 monolayer preparation method and research progress in the field of optoelectronics.
Nanotechnology
January 2025
Nanjing University of Posts and Telecommunications, Nanjing University of Posts and Telecommunications, Kuala Lumpur, Selangor, 50603, MALAYSIA.
Two-dimensional Transition Metal Dichalcogenides (2D TMDs) have garnered significant attention in the field of materials science due to their remarkable electronic and optoelectronic properties, including high carrier mobility and tunable band gaps. Despite the extensive research on various TMDs, there remains a notable gap in understanding the synthesis techniques and their implications for the practical application of monolayer tungsten disulfide (WS2) in optoelectronic devices. This gap is critical, as the successful integration of WS2 into commercial technologies hinges on the development of reliable synthesis methods that ensure high quality and uniformity of the material.
View Article and Find Full Text PDFEffect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study.
NPJ Comput Mater
January 2025
Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark.
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3 transition metals. Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. Based on a comprehensive comparison to experiments we first establish that the inclusion of the U correction worsens the accuracy for the lattice constants.
View Article and Find Full Text PDFInterplay between Two Structure Types in the Incommensurately Modulated ATaSe Compounds (A = Rb, Cs).
Inorg Chem
January 2025
Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States.
Incommensurately modulated crystals are a rare class of materials that are notoriously difficult to characterize properly. We have synthesized two new incommensurately modulated compounds, RbTaSe and CsTaSe, based on the MQ (M = Nb, Ta; Q = S, Se) unit using high-temperature solid-state synthesis. Using superspace crystallography in combination with second harmonic generation measurements, we confirmed both materials to be noncentrosymmetric, falling into the superspace group 1(αβγ)0, while the basic cell suggests 2/.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!