Investigations of electronic and nonlinear optical properties of superalkali adsorbed biphenylene based sheets by first-principles calculations

• DOI: 10.1016/j.ijleo.2021.166830
• Publication Date: 2021-05-25T15:52:12Z
• Authors: Yao-Dong Song; Qian-Ting Wang
• Keywords: Biphenylene; Hyperpolarizability

Abstract In order to design efficient nonlinear optical materials, in this work, superalkali is adsorbed on biphenylene sheet, where an intramolecular electron donor-acceptor (D-π-A) pair is formed. Theoretical calculation shows that large first hyperpolarizability can be obtained by introducing superalkali into biphenylene sheet. Superalkali modified biphenylene sheet can exhibit considerable the first hyperpolarizability values in the range of 901–2035 au. In addition, we have also studied the adsorption of superalkali on boron doped biphenylene sheet. The results show that the first hyperpolarizability is significantly improved, especially when Li3O is adsorbed on the boron doped plane structure. It is found that the boron-doped biphenylene sheet is better than the pure biphenylene sheet when the superalkali is adsorbed on the plane structure to design the nonlinear optical materials. The results of the visible and ultraviolet spectra show that these systems do not absorb in UV, which indicates that these systems with large first hyperpolarizability may become ultraviolet nonlinear optical materials.