Nabeel Shahzad, Muhammad Ishaq, Aqsa Laraib, Tazeem Fatima, Rida Fatima, Waqas Akram, Javed Iqbal
{"title":"钙钛矿太阳能电池中二噻吩[3,2-b:2',3'-d]吡咯基空穴输运材料的电荷输运性能优化:DFT研究","authors":"Nabeel Shahzad, Muhammad Ishaq, Aqsa Laraib, Tazeem Fatima, Rida Fatima, Waqas Akram, Javed Iqbal","doi":"10.1007/s10895-025-04565-8","DOIUrl":null,"url":null,"abstract":"<p><p>Designing novel hole-transporting materials with optimal electronic properties, efficient charge mobility, and good processability is essential to advancing the performance of perovskite solar cells (PSCs). In this study, we report the rational design and quantum chemical investigation of a series of pyrrole-based small molecules (H16-A to H16-H) employing a donor-π-acceptor (D-π-A) configuration. The molecular scheme features a pyrrole core and dimethoxy triphenylamine (DMTPA) donor, bridged via a benzene linker and different electron-acceptor groups. The density functional theory (DFT) results demonstrated that designed HTMs have stabilized HOMO energy levels (-5.01 to -5.19 eV), low HOMO-LUMO energy gap (0.81 to 1.84 eV), less optical absorption on the visible region ([Formula: see text] ≤ 390 nm), and superior solubility compared with the reference molecule (H16). The low binding energy (E<sub>b</sub>) and high light harvesting efficiency (LHE) indicated that designed HTMs have higher photocurrent flow ability. A series of charge transfer parameters related to excited state properties including charge transfer distance (D<sub>index</sub>), amount of charge transfer (q<sup>CT</sup>), t-index, H-index, hole-electron overlap (S<sub>±</sub>), and inter fragment charge transfer (IFCT) were computed. Moreover, low reorganization energy (0.2780 to 0.3066 eV), high hole-hopping rate (~ ×10<sup>12</sup> s<sup>-1</sup>), larger transfer integrals (0.3083 to 0.3551 eV), and higher total amount of charge transfer revealed that designed HTMs have effective hole transport ability for PSC. The outstanding performance of molecules H16-A to H16-H highlights their strong potential as promising candidates for the development of high-efficiency perovskite solar cells, with prospective applications in future commercial photovoltaic technologies.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Optimizing Charge Transport Properties of Dithieno[3,2-b:2',3'-d] Pyrrole-Based Hole Transport Materials for Perovskite Solar Cells: a DFT Study.\",\"authors\":\"Nabeel Shahzad, Muhammad Ishaq, Aqsa Laraib, Tazeem Fatima, Rida Fatima, Waqas Akram, Javed Iqbal\",\"doi\":\"10.1007/s10895-025-04565-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Designing novel hole-transporting materials with optimal electronic properties, efficient charge mobility, and good processability is essential to advancing the performance of perovskite solar cells (PSCs). In this study, we report the rational design and quantum chemical investigation of a series of pyrrole-based small molecules (H16-A to H16-H) employing a donor-π-acceptor (D-π-A) configuration. The molecular scheme features a pyrrole core and dimethoxy triphenylamine (DMTPA) donor, bridged via a benzene linker and different electron-acceptor groups. The density functional theory (DFT) results demonstrated that designed HTMs have stabilized HOMO energy levels (-5.01 to -5.19 eV), low HOMO-LUMO energy gap (0.81 to 1.84 eV), less optical absorption on the visible region ([Formula: see text] ≤ 390 nm), and superior solubility compared with the reference molecule (H16). The low binding energy (E<sub>b</sub>) and high light harvesting efficiency (LHE) indicated that designed HTMs have higher photocurrent flow ability. A series of charge transfer parameters related to excited state properties including charge transfer distance (D<sub>index</sub>), amount of charge transfer (q<sup>CT</sup>), t-index, H-index, hole-electron overlap (S<sub>±</sub>), and inter fragment charge transfer (IFCT) were computed. Moreover, low reorganization energy (0.2780 to 0.3066 eV), high hole-hopping rate (~ ×10<sup>12</sup> s<sup>-1</sup>), larger transfer integrals (0.3083 to 0.3551 eV), and higher total amount of charge transfer revealed that designed HTMs have effective hole transport ability for PSC. The outstanding performance of molecules H16-A to H16-H highlights their strong potential as promising candidates for the development of high-efficiency perovskite solar cells, with prospective applications in future commercial photovoltaic technologies.</p>\",\"PeriodicalId\":15800,\"journal\":{\"name\":\"Journal of Fluorescence\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-10-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Fluorescence\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1007/s10895-025-04565-8\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"BIOCHEMICAL RESEARCH METHODS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Fluorescence","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s10895-025-04565-8","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
Optimizing Charge Transport Properties of Dithieno[3,2-b:2',3'-d] Pyrrole-Based Hole Transport Materials for Perovskite Solar Cells: a DFT Study.
Designing novel hole-transporting materials with optimal electronic properties, efficient charge mobility, and good processability is essential to advancing the performance of perovskite solar cells (PSCs). In this study, we report the rational design and quantum chemical investigation of a series of pyrrole-based small molecules (H16-A to H16-H) employing a donor-π-acceptor (D-π-A) configuration. The molecular scheme features a pyrrole core and dimethoxy triphenylamine (DMTPA) donor, bridged via a benzene linker and different electron-acceptor groups. The density functional theory (DFT) results demonstrated that designed HTMs have stabilized HOMO energy levels (-5.01 to -5.19 eV), low HOMO-LUMO energy gap (0.81 to 1.84 eV), less optical absorption on the visible region ([Formula: see text] ≤ 390 nm), and superior solubility compared with the reference molecule (H16). The low binding energy (Eb) and high light harvesting efficiency (LHE) indicated that designed HTMs have higher photocurrent flow ability. A series of charge transfer parameters related to excited state properties including charge transfer distance (Dindex), amount of charge transfer (qCT), t-index, H-index, hole-electron overlap (S±), and inter fragment charge transfer (IFCT) were computed. Moreover, low reorganization energy (0.2780 to 0.3066 eV), high hole-hopping rate (~ ×1012 s-1), larger transfer integrals (0.3083 to 0.3551 eV), and higher total amount of charge transfer revealed that designed HTMs have effective hole transport ability for PSC. The outstanding performance of molecules H16-A to H16-H highlights their strong potential as promising candidates for the development of high-efficiency perovskite solar cells, with prospective applications in future commercial photovoltaic technologies.
期刊介绍:
Journal of Fluorescence is an international forum for the publication of peer-reviewed original articles that advance the practice of this established spectroscopic technique. Topics covered include advances in theory/and or data analysis, studies of the photophysics of aromatic molecules, solvent, and environmental effects, development of stationary or time-resolved measurements, advances in fluorescence microscopy, imaging, photobleaching/recovery measurements, and/or phosphorescence for studies of cell biology, chemical biology and the advanced uses of fluorescence in flow cytometry/analysis, immunology, high throughput screening/drug discovery, DNA sequencing/arrays, genomics and proteomics. Typical applications might include studies of macromolecular dynamics and conformation, intracellular chemistry, and gene expression. The journal also publishes papers that describe the synthesis and characterization of new fluorophores, particularly those displaying unique sensitivities and/or optical properties. In addition to original articles, the Journal also publishes reviews, rapid communications, short communications, letters to the editor, topical news articles, and technical and design notes.