In this paper, the adsorption behavior of Na atom on T-carbon (111) surface is investigated in detail by first principles calculations. The adsorption of Na atom on the T-carbon (111) surface is a chemical adsorption with excellent stability. The minor opening of the bandgap is present. The charges transfer from Na atom to C atom, which leads to a transition of the bonding properties from covalence to ionicity. For the H-site adsorption system, the adsorption energy is the lowest, indicating that the system is the most stable. At the same time, C-Na has the lowest bond population, indicating its strong ionic property. Additionally, the dielectric loss of the adsorbed system reduces, especially for the H-site adsorption, which is conducive to the improvement of the service life in electron material devices. In absorption spectrum, the peak values decrease and shift to the lower energy direction, resulting in the appearance of redshift phenomenon. The reflection peak and energy loss values are greatly reduced, in which the trend is most obvious for the H-site adsorption. The above analysis results provide a theoretical basis for the application of photosensitive devices and open a window on the design and control the micro-nano devices.
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.