Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study

Alvina Rasool; Saba Zahid; Nada Alfryyan; Ali Raza Ayub; Khurshid Ayub; Mohammed Salim Akhter; Javed Iqbal; M S Al-Buriahi; El Sayed Yousef

doi:10.1016/j.jmgm.2022.108204

Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study

J Mol Graph Model. 2022 Jul:114:108204. doi: 10.1016/j.jmgm.2022.108204. Epub 2022 Apr 28.

Authors

Alvina Rasool¹, Saba Zahid¹, Nada Alfryyan², Ali Raza Ayub¹, Khurshid Ayub³, Mohammed Salim Akhter⁴, Javed Iqbal⁵, M S Al-Buriahi⁶, El Sayed Yousef⁷

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
² Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.
³ Department of Chemistry, COMSAT University, Abbottabad Campus, KPK, 22060, Pakistan.
⁴ Department of Chemistry, College of Science, University of Bahrain, Bahrain.
⁵ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. Electronic address: Javed.Iqbal@uaf.edu.pk.
⁶ Department of Physics, Sakarya University, Sakarya, Turkey.
⁷ Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia; Physics Department, Faculty of Science, King Khalid University, Abha,Saudi, P.O. Box 9004, Saudi Arabia.

PMID: 35525190
DOI: 10.1016/j.jmgm.2022.108204

Abstract

The nonlinear optical (NLO) properties of gold (Au) doped graphyne (GY) complexes are the subject of this quantum mechanical investigation. Detailed profiling of GY@Au_center, GY@Au_side, GY@2Au_above,GY@2Au_{perpendicular}, and GY@3Au_center is accomplished at CAM-B3LYP/LANL2DZ. The differential influence of various GY based complexes on molecular geometry, vertical ionization energy (VIE), interaction energy (E_int), frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum (λ_max), molecular electrostatic potential (MEP), electron density distribution map (EDDM), transition density matrix (TDM), dipole moment (μ) and non-linear optical (NLO) properties have been investigated. Non-covalent interaction (NCI) analysis has been done to explore the sort of interactions in designed complexes. The vibrational frequencies are probed via infrared (IR) analysis. Doping tactics in all complexes dramatically changed charge carrier properties, such as shrinking band gap (Eg) and increasing λ_max in the range of 3.97-5.58 eV and 288-562 nm respectively, compared to pure GY with 5.78 eV Eg and 265 nm λ_max. When compared to GY (α_O = 281.54 andβ_O = 0.21 au), GY@3Au_center exhibited a significant increase in static mean polarizability (α_O = 415 au) and the mean first hyperpolarizability (β_o = 3652 au) attributable to its lowest excitation energy (ΔE). GY doping has been discovered to be advantageous for designing potential nanoscale devices by focusing on the symphony between small Au clusters and GY and their impacts on NLO aspects.

Keywords: Density function theory (DFT); Gold cluster (Au); Graphyne (GY); Non-linear optical (NLO).

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Gold*
Molecular Conformation
Spectroscopy, Fourier Transform Infrared
Static Electricity
Vibration*

Substances

Gold