{"title":"揭开分子交响乐的神秘面纱--D-π-A 系统结构、电子动力学和激发态电子转移的 DFT 探索,TeO2@GQD 多结增强了 DSSC 的太阳能转换功能","authors":"Kaniz Fatima, Taniya Manzoor, Irfan Nazir, Zia ul-Haq, Firdous Ahmad Ganaie, Aaliya Qureashi, Arshid Bashir, Altaf Hussain Pandith","doi":"10.1016/j.solmat.2024.112964","DOIUrl":null,"url":null,"abstract":"<div><p>Graphene and graphene-derived materials have sparked a lot of interest because of their unique physico-chemical features, that have positioned graphene as a promising material for future opto-electronics, and energy-harvesting devices. Graphene possesses outstanding mechanical characteristics and chemical inertness, as well as great mobility and optical transparency. Single-layer graphene has a high optical transmissivity that allows it to pass through a wide variety of light wavelengths, making it a popular material for optically conducting windows. Graphene-based metal and metal oxide nanocomposites require substantial investigations to understand the fundamental interactions between nanostructures and the graphene surface in DSSC, for understanding the characteristic features of such nanocomposites. In the present study different donor-π-acceptor, systems were used, which are different in the type of the π –spacer units only. This D-π-A system was then decorated on a (TiO<sub>2</sub>)<sub>9</sub> semiconductor leading to shifting of the absorption wavelength, the absorbed wavelength was further shifted upon interaction with tellurium–oxide@graphene, thereby exploring its application in solar energy harvesting devices. The result of such substitution was assessed in terms of various parameters such as highest occupied molecular orbital (HOMO), least unoccupied molecular orbital (LUMO), energy gap (E<sub>gap</sub>), maximum wavelength (<em>λ</em><sub>max</sub>), the free energy of electron injection efficiency (ΔG<sub>inject</sub>), open-circuit voltage (V<sub>oc</sub>), reorganization energy (Δ<sub>reorg</sub>), etc by the DFT method with Gaussian 09 set of codes. The study can prove beneficial for understanding the mechanism of high optical absorption over a broad spectrum in such multijunction systems, the feature which makes them promising materials for efficient optical, electronic, and light-harvesting devices.</p></div>","PeriodicalId":429,"journal":{"name":"Solar Energy Materials and Solar Cells","volume":null,"pages":null},"PeriodicalIF":6.3000,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Unveiling the molecular symphony - A DFT exploration of structure, electronic dynamics, and excited state electron transfer in D-π-A systems, enhanced by TeO2@GQD multi-junctions for solar energy conversion in DSSC\",\"authors\":\"Kaniz Fatima, Taniya Manzoor, Irfan Nazir, Zia ul-Haq, Firdous Ahmad Ganaie, Aaliya Qureashi, Arshid Bashir, Altaf Hussain Pandith\",\"doi\":\"10.1016/j.solmat.2024.112964\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Graphene and graphene-derived materials have sparked a lot of interest because of their unique physico-chemical features, that have positioned graphene as a promising material for future opto-electronics, and energy-harvesting devices. Graphene possesses outstanding mechanical characteristics and chemical inertness, as well as great mobility and optical transparency. Single-layer graphene has a high optical transmissivity that allows it to pass through a wide variety of light wavelengths, making it a popular material for optically conducting windows. Graphene-based metal and metal oxide nanocomposites require substantial investigations to understand the fundamental interactions between nanostructures and the graphene surface in DSSC, for understanding the characteristic features of such nanocomposites. In the present study different donor-π-acceptor, systems were used, which are different in the type of the π –spacer units only. This D-π-A system was then decorated on a (TiO<sub>2</sub>)<sub>9</sub> semiconductor leading to shifting of the absorption wavelength, the absorbed wavelength was further shifted upon interaction with tellurium–oxide@graphene, thereby exploring its application in solar energy harvesting devices. The result of such substitution was assessed in terms of various parameters such as highest occupied molecular orbital (HOMO), least unoccupied molecular orbital (LUMO), energy gap (E<sub>gap</sub>), maximum wavelength (<em>λ</em><sub>max</sub>), the free energy of electron injection efficiency (ΔG<sub>inject</sub>), open-circuit voltage (V<sub>oc</sub>), reorganization energy (Δ<sub>reorg</sub>), etc by the DFT method with Gaussian 09 set of codes. The study can prove beneficial for understanding the mechanism of high optical absorption over a broad spectrum in such multijunction systems, the feature which makes them promising materials for efficient optical, electronic, and light-harvesting devices.</p></div>\",\"PeriodicalId\":429,\"journal\":{\"name\":\"Solar Energy Materials and Solar Cells\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":6.3000,\"publicationDate\":\"2024-05-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Solar Energy Materials and Solar Cells\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927024824002769\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENERGY & FUELS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solar Energy Materials and Solar Cells","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927024824002769","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
Unveiling the molecular symphony - A DFT exploration of structure, electronic dynamics, and excited state electron transfer in D-π-A systems, enhanced by TeO2@GQD multi-junctions for solar energy conversion in DSSC
Graphene and graphene-derived materials have sparked a lot of interest because of their unique physico-chemical features, that have positioned graphene as a promising material for future opto-electronics, and energy-harvesting devices. Graphene possesses outstanding mechanical characteristics and chemical inertness, as well as great mobility and optical transparency. Single-layer graphene has a high optical transmissivity that allows it to pass through a wide variety of light wavelengths, making it a popular material for optically conducting windows. Graphene-based metal and metal oxide nanocomposites require substantial investigations to understand the fundamental interactions between nanostructures and the graphene surface in DSSC, for understanding the characteristic features of such nanocomposites. In the present study different donor-π-acceptor, systems were used, which are different in the type of the π –spacer units only. This D-π-A system was then decorated on a (TiO2)9 semiconductor leading to shifting of the absorption wavelength, the absorbed wavelength was further shifted upon interaction with tellurium–oxide@graphene, thereby exploring its application in solar energy harvesting devices. The result of such substitution was assessed in terms of various parameters such as highest occupied molecular orbital (HOMO), least unoccupied molecular orbital (LUMO), energy gap (Egap), maximum wavelength (λmax), the free energy of electron injection efficiency (ΔGinject), open-circuit voltage (Voc), reorganization energy (Δreorg), etc by the DFT method with Gaussian 09 set of codes. The study can prove beneficial for understanding the mechanism of high optical absorption over a broad spectrum in such multijunction systems, the feature which makes them promising materials for efficient optical, electronic, and light-harvesting devices.
期刊介绍:
Solar Energy Materials & Solar Cells is intended as a vehicle for the dissemination of research results on materials science and technology related to photovoltaic, photothermal and photoelectrochemical solar energy conversion. Materials science is taken in the broadest possible sense and encompasses physics, chemistry, optics, materials fabrication and analysis for all types of materials.