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Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene

2021; Elsevier BV; Volume: 1236; Linguagem: Inglês

10.1016/j.molstruc.2021.130348

1872-8014

R. Kiran, Rasheed Ahmad Khera, Asmat Ullah Khan, Ayesha Ayoub, Naseem Iqbal, Khurshid Ayub, Javed Iqbal,

Boron and Carbon Nanomaterials Research

Herein, nonlinear optical properties of superhalogen and superalkali doped phosphorene are investigated by utilizing the density functional theory. Large interaction energies revealed that these complexes are satisfactory stable. Doping materials reduce the bandgap and enhance electronic conduction. Density of states analysis provides a better understanding of the electronic transition from HOMO to LUMO of doped compounds. The dipole and transition dipole moment of all doped molecules is changed. These doped molecules have small transition energies (ΔE) which leads to increase in their hyperpolarizabilities. Doping of superalkali enhances the second hyperpolarizability from 51.99 × 104 to 138.25 × 104 au Electron density difference map analysis provides information on the electronic distribution of doped compounds. TD-DFT analysis reveals that these molecules have absorption in the UV region. All these results have proven that doping of phosphorene is an effective approach in designing efficient nonlinear optical materials.