Bending deformation regulates the electronic structure and optical properties of Na adsorbed borophene

In the present paper, the effect of different bent angles on structural stability, electronic structure, and optical properties of Na absorbed borophene system is investigated using the density functional theory. The structure of the borophene was almost unchanged and the planar structure was not disrupted after the adsorption of a Na atom. Directly above the bottom B-B bonds is considered as the optimal adsorption position of single. The stability of the Na adsorbed borophene system can be decreased under the condition of different bent angles. The adsorption of Na atoms changes the energy band structure of the intrinsic borophene according to the calculation results of energy band structure and density of states, which resulting the conduction band contains more impurities. The 2p orbital of Na and the 3p orbital of B hybridize between -4 eV and 6 eV. Bending deformation gives rise to the electron transfer between Na atoms and B atoms. In terms of optical properties, the bending deformation improves the absorption of infrared light and the catalytic activity of light in the adsorbed system.

Automated summary

The effect of different bent angles on the structural stability, electronic structure, and optical properties of Na absorbed borophene system are investigated using density functional theory. The structure of borophene remains almost unchanged and unaffected by the adsorption of a Na atom. The optimal adsorption position of a single Na atom is directly above the bottom B-B bonds. The stability of the Na adsorbed borophene system decreases with different bent angles. The adsorption of Na atoms alters the energy band structure of borophene, resulting in the conduction band containing more impurities. Hybridization between the 2p orbital of Na and the 3p orbital of B occurs between -4 eV and 6 eV. Bending deformation leads to electron transfer between Na atoms and B atoms. In terms of optical properties, bending deformation enhances the absorption of infrared light and the catalytic activity of light in the adsorbed system.