g-B3N3C: a novel two-dimensional graphite-like material

A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms evenly in the graphitic BN with vacancies. The corresponding structure is constructed from a BN hexagonal ring linking an additional carbon atom. The unit cell is composed of 7 atoms, 3 of which are boron atoms, 3 are nitrogen atoms, and one is carbon atom. It behaves a similar space structure as graphene, which is thus coined as g-B3N3C. Two stable topological types associated with the carbon bonds formation, i.e., C-N or C-B bonds, are identified. Interestingly, distinct ground states of each type, depending on C-N or C-B bonds, and electronic band gap as well as magnetic properties within this material have been studied systematically. Our work demonstrates practical and efficient access to electronic properties of two-dimensional nanostructures providing an approach to tackling open fundamental questions in bandgap-engineered devices and spintronics.Comment: 15 pages, 6 figure

The Cu induced ultraflat band in the Pb10−x_{10-x}Cux_x(PO4_4)6_6O4_4 (x=0,0.5x=0,0.5)

Based on the first principle calculations, we investigate the geometry and the electronic structures of the lead apatite with and without the Cu doped. Our calculations found that without the Cu doping the lead apatite crystal is an insulator with a flat band above the Fermi lever. Furthermore, our results indicate that by introducing the O1 vacancies would results in the disappear of the flat bands in the undopped crystal. While the Cu is doped forming the LK-99, there exist the ultra-flat bands crossing the Fermi level induced by the doped Cu atoms, which is due to the hybridization between the d states of the Cu atoms and the p states of the fully occupied 1/4 occupied O1 atoms. Moreover, we point out that the hybridization maybe the key for the realization of the room temperature superconductivity for the LK-99, and a possible solutions method to improve the quality of the crystal is proposed. Our work provides a foundation for the future studies on the unique electronic and the superconductivity properties of the LK-99 crystal.Comment: 8 pages, 7 figure

Synthesis of Organic Dye-Impregnated Silica Shell-Coated Iron Oxide Nanoparticles by a New Method

A new method for preparing magnetic iron oxide nanoparticles coated by organic dye-doped silica shell was developed in this article. Iron oxide nanoparticles were first coated with dye-impregnated silica shell by the hydrolysis of hexadecyltrimethoxysilane (HTMOS) which produced a hydrophobic core for the entrapment of organic dye molecules. Then, the particles were coated with a hydrophilic shell by the hydrolysis of tetraethylorthosilicate (TEOS), which enabled water dispersal of the resulting nanoparticles. The final product was characterized by X-ray diffraction, transmission electron microscopy, Fourier transform infrared spectroscopy, photoluminescence spectroscopy, and vibration sample magnetometer. All the characterization results proved the final samples possessed magnetic and fluorescent properties simultaneously. And this new multifunctional nanomaterial possessed high photostability and minimal dye leakage

Synthesis and magnetic properties of Zr doped ZnO Nanoparticles

Zr doped ZnO nanoparticles are prepared by the sol-gel method with post-annealing. X-ray diffraction results show that all samples are the typical hexagonal wurtzite structure without any other new phase, as well as the Zr atoms have successfully entered into the ZnO lattices instead of forming other lattices. Magnetic measurements indicate that all the doping samples show room temperature ferromagnetism and the pure ZnO is paramagneism. The results of Raman and X-ray photoelectron spectroscopy indicate that there are a lot of oxygen vacancies in the samples by doping element of Zr. It is considered that the observed ferromagnetism is related to the doping induced oxygen vacancies