| Autor: |
Zahid S; Department of Chemistry, University of Agriculture Faisalabad-38000 Pakistan Javedkhattak79@gmail.com Javed.iqbal@uaf.edu.pk., Rasool A; Department of Chemistry, University of Agriculture Faisalabad-38000 Pakistan Javedkhattak79@gmail.com Javed.iqbal@uaf.edu.pk., Ayub AR; Department of Chemistry, University of Agriculture Faisalabad-38000 Pakistan Javedkhattak79@gmail.com Javed.iqbal@uaf.edu.pk., Ayub K; Department of Chemistry, COMSATS University, Abbottabad Campus Abbottabad-22060 Pakistan., Iqbal J; Department of Chemistry, University of Agriculture Faisalabad-38000 Pakistan Javedkhattak79@gmail.com Javed.iqbal@uaf.edu.pk.; Punjab Bio-energy Institute, University of Agriculture Faisalabad-38000 Pakistan., Al-Buriahi MS; Department of Physics, Sakarya University Sakarya Turkey., Alwadai N; Department of Physics, College of Science, Princess Nourah bint Abdulrahman University P.O. Box 84428 Riyadh 11671 Saudi Arabia., Somaily HH; Research Center for Advanced Materials Science (RCAMS), King Khalid University P. O. Box 9004 Abha 61413 Saudi Arabia.; Department of Physics, Faculty of Science, King Khalid University P. O. Box 9004 Abha Saudi Arabia. |
| Jazyk: |
angličtina |
| Zdroj: |
RSC advances [RSC Adv] 2022 Feb 15; Vol. 12 (9), pp. 5466-5482. Date of Electronic Publication: 2022 Feb 15 (Print Publication: 2022). |
| DOI: |
10.1039/d1ra08117a |
| Abstrakt: |
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 (Δ E ) 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.
Competing Interests: There are no declared conflicts.
(This journal is © The Royal Society of Chemistry.) |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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