Narrow Results

Excellent semiconductors and novel optical properties are the first criteria for nanomaterial technology. In this paper, the S-atom defect is applied to 1T-NbS₂ for the first time, and doping atoms are introduced. The concentration of doping atoms is 3.84% and 4% under the two types of defects. Finally, the metallic properties of NbS₂ were weakened successfully, and the highest indirect band gap of 0.27eV was induced, which gradually transformed into a brand-new semiconductor material. In addition, partially composite systems exhibit excellent electromagnetic storage, polarizability, and infrared light absorption, showing high reflectivity in the visible and low-frequency UV regions, which can be used to make blackout lenses and reflective coatings. Cd composite systems can be used as a new type of conducting semiconductor for all kinds of equipment.

In this paper, the effects of transition metal doping on the electronic structure of monolayer NbS₂ were studied through the first principles. The electronic structure changes caused by doping transition metal (TM) atoms were recorded, including the energy band, the density of states, binding energy, and optical properties. Studies show that all doping systems are metal. Still, under strain regulation, some doping systems offer an indirect bandgap; NbS₂ transforms into a narrow bandgap diluted semiconductor and can improve the activity. Doping atoms lead to $n(p)$ type doping in NbS₂.

Regarding optical properties, IVB group metals are selected as the typical dopant of three periods. Composite NbS₂ has excellent reflector characteristics and can be applied to infrared and ultraviolet regions. The spectral response and electromagnetic wave absorption range of low-energy areas are also improved. This study effectively solves the problem of impurity states introduced by doping and provides a solution for the doping modification of monolayer NbS₂, which will lay a foundation for nanoelectronics.