Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

Saba Zahid; Alvina Rasool; Ali Raza Ayub; Khurshid Ayub; Javed Iqbal; M S Al-Buriahi; Norah Alwadai; H H Somaily

doi:10.1039/d1ra08117a

Silver cluster doped graphyne (GY) with outstanding non-linear optical properties

RSC Adv. 2022 Feb 15;12(9):5466-5482. doi: 10.1039/d1ra08117a. eCollection 2022 Feb 10.

Authors

Saba Zahid¹, Alvina Rasool¹, Ali Raza Ayub¹, Khurshid Ayub², Javed Iqbal^{1

3}, M S Al-Buriahi⁴, Norah Alwadai⁵, H H Somaily^{6

7}

Affiliations

¹ Department of Chemistry, University of Agriculture Faisalabad-38000 Pakistan Javedkhattak79@gmail.com Javed.iqbal@uaf.edu.pk.
² Department of Chemistry, COMSATS University, Abbottabad Campus Abbottabad-22060 Pakistan.
³ Punjab Bio-energy Institute, University of Agriculture Faisalabad-38000 Pakistan.
⁴ Department of Physics, Sakarya University Sakarya Turkey.
⁵ Department of Physics, College of Science, Princess Nourah bint Abdulrahman University P.O. Box 84428 Riyadh 11671 Saudi Arabia.
⁶ Research Center for Advanced Materials Science (RCAMS), King Khalid University P. O. Box 9004 Abha 61413 Saudi Arabia.
⁷ Department of Physics, Faculty of Science, King Khalid University P. O. Box 9004 Abha Saudi Arabia.

Abstract

This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical computations, in-depth characterization of GY@Ag_center, GY@Ag_side, GY@2Ag_{perpendicular}, GY@2Ag_above, and GY@3Ag_center is accomplished using CAM-B3LYP/LANL2DZ while the CAM-B3LYP/mixed basis set is used for study of 2GY@Ag_center, 2GY@Ag_side, 2GY@2Ag_{perpendicular}, 2GY@2Ag_above, and 2GY@3Ag_center. The effects of various graphyne surface based complexes on hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), absorption maximum (λ _max), binding energy (E _b), dipole moment (μ), electron density distribution map (EDDM), transition density matrix (TDM), electrostatic potential (ESP), vertical ionization energy (E _VI) and electrical conductivity (σ) have been investigated. Infrared (IR), non-covalent interaction (NCI) analysis accompanied by isosurface are performed to study the vibrational frequencies and type of interaction. Doping strategies in all complexes impressively reformed charge transfer characteristics such as narrowing band gap (E _g) in the range of 2.58-4.73 eV and enhanced λ _max lying in the range of 368-536 nm as compared to pure GY with 5.78 eV E _g and 265 nm λ _max for (GY@Ag_center-GY@3Ag_center). In the case of (2GY@Ag_center-2GY@3Ag_center), when compared to 2GY with 5.58 eV E _g and 275 nm absorption, maximum doping techniques have more effectively modified λ _max in the region of 400-548 nm and E _g, which is in the order of 2.55-4.62 eV. GY@3Ag_center and 2GY@3Ag_center reflected a noteworthy increment in linear polarizability α _O (436.90 au) and (586 au) and the first hyperpolarizability β _O (5048.77 au) and (17 270 au) because of their lowest excitation energy (ΔE) when studied in comparison with GY (α _O = 281.54 and β _O = 0.21 au) and 2GY surface (α _O = 416 and β _O = 0.06 au). Focusing on harmony between the tiny Ag clusters and graphyne surface as well as their influences on NLO properties, graphyne doping using its two-unit cells (2GY) is found to be expedient for the development of future nanoscale devices.