Maria Mazhar, Areeba Asif, Nimra Maqsood, Haroon Ahmad, Naveed Hamid Nawaz Khan, Muhammad Nouman
{"title":"掺杂钪和钛的六胺具有显著的非线性光学特性:一项 DFT 研究","authors":"Maria Mazhar, Areeba Asif, Nimra Maqsood, Haroon Ahmad, Naveed Hamid Nawaz Khan, Muhammad Nouman","doi":"10.1007/s11224-024-02365-7","DOIUrl":null,"url":null,"abstract":"<p>This study explores the nonlinear optical (NLO) properties of hexamine (HMT) doped with transition metals scandium (Sc) and titanium (Ti), exhibiting enhanced NLO responses for advanced photonic devices. Employing ωB97XD functional for optimization and calculations, the study examines geometric parameters, electronic excitation, exciton binding energy (E<sub>b</sub>), and vertical ionization energy (VIE) using DFT and TD-DFT. High VIE (3.25 to 4.52 eV) indicates enhanced stability in doped systems. The HOMO-LUMO gap decreases from 10.69 eV in pure HMT to 3.30 to 4.85 eV in the designed systems. These systems exhibit thermodynamic stability with binding energies 3.51 to 4.27 kcal/mol, and Ti-HMT-Ti being the most stable. A two-level approximation method is utilized to determine linear polarizability and nonlinear first and second hyperpolarizability (α<sub>static</sub>, β<sub>static</sub>, γ<sub>static</sub>), which exhibits the highest γ<sub>static</sub> (6546.63 au) value of Sc-HMT-Sc. Orbital transitions, charge distribution, electrophilicity, and nucleophilicity are examined using TDM, EDDM, and ESP, respectively. PDOS and TDOS provide insights into HOMO-LUMO gap reduction, NCI identifies the weak interactions and broadened and red-shifted UV absorption spectra, all are in the favour of NLO response of designed complexes. So, these materials show exceptional NLO properties and promising for optoelectronic applications.</p>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study\",\"authors\":\"Maria Mazhar, Areeba Asif, Nimra Maqsood, Haroon Ahmad, Naveed Hamid Nawaz Khan, Muhammad Nouman\",\"doi\":\"10.1007/s11224-024-02365-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>This study explores the nonlinear optical (NLO) properties of hexamine (HMT) doped with transition metals scandium (Sc) and titanium (Ti), exhibiting enhanced NLO responses for advanced photonic devices. Employing ωB97XD functional for optimization and calculations, the study examines geometric parameters, electronic excitation, exciton binding energy (E<sub>b</sub>), and vertical ionization energy (VIE) using DFT and TD-DFT. High VIE (3.25 to 4.52 eV) indicates enhanced stability in doped systems. The HOMO-LUMO gap decreases from 10.69 eV in pure HMT to 3.30 to 4.85 eV in the designed systems. These systems exhibit thermodynamic stability with binding energies 3.51 to 4.27 kcal/mol, and Ti-HMT-Ti being the most stable. A two-level approximation method is utilized to determine linear polarizability and nonlinear first and second hyperpolarizability (α<sub>static</sub>, β<sub>static</sub>, γ<sub>static</sub>), which exhibits the highest γ<sub>static</sub> (6546.63 au) value of Sc-HMT-Sc. Orbital transitions, charge distribution, electrophilicity, and nucleophilicity are examined using TDM, EDDM, and ESP, respectively. PDOS and TDOS provide insights into HOMO-LUMO gap reduction, NCI identifies the weak interactions and broadened and red-shifted UV absorption spectra, all are in the favour of NLO response of designed complexes. So, these materials show exceptional NLO properties and promising for optoelectronic applications.</p>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-07-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1007/s11224-024-02365-7\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s11224-024-02365-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study
This study explores the nonlinear optical (NLO) properties of hexamine (HMT) doped with transition metals scandium (Sc) and titanium (Ti), exhibiting enhanced NLO responses for advanced photonic devices. Employing ωB97XD functional for optimization and calculations, the study examines geometric parameters, electronic excitation, exciton binding energy (Eb), and vertical ionization energy (VIE) using DFT and TD-DFT. High VIE (3.25 to 4.52 eV) indicates enhanced stability in doped systems. The HOMO-LUMO gap decreases from 10.69 eV in pure HMT to 3.30 to 4.85 eV in the designed systems. These systems exhibit thermodynamic stability with binding energies 3.51 to 4.27 kcal/mol, and Ti-HMT-Ti being the most stable. A two-level approximation method is utilized to determine linear polarizability and nonlinear first and second hyperpolarizability (αstatic, βstatic, γstatic), which exhibits the highest γstatic (6546.63 au) value of Sc-HMT-Sc. Orbital transitions, charge distribution, electrophilicity, and nucleophilicity are examined using TDM, EDDM, and ESP, respectively. PDOS and TDOS provide insights into HOMO-LUMO gap reduction, NCI identifies the weak interactions and broadened and red-shifted UV absorption spectra, all are in the favour of NLO response of designed complexes. So, these materials show exceptional NLO properties and promising for optoelectronic applications.
期刊介绍:
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.