• 文献标题:   Graphene Quantum Dot with Divacancy and Topological Defects: A Novel Material for Promoting Prompt and Delayed Fluorescence of Tunable Wavelengths
  • 文献类型:   Article
  • 作  者:   BASAK T, BASAK T, SHUKLA A
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:  
  • 被引频次:   2
  • DOI:   10.1021/acs.jpcc.2c03833 EA JUL 2022
  • 出版年:   2022

▎ 摘  要

This work demonstrates the unique approach of introducing divacancy imperfections in topological Stone-Wales type defected graphene quantum dots for harvesting both singlet and triplet excitons, essential for fabricating fluorescent organic light-emitting diodes. Here, we first reveal that structural relaxation of these systems establishes the high-spin triplet state as the stable ground state at room temperature, thereby significantly increasing their potential in designing spintronic devices. Our extensive electron-correlated computations then demonstrate that the energetic ordering of the singlet and triplet states in these relaxed structures can trigger both prompt and delayed fluorescence of different wavelengths through various decay channels. Particularly, the position of divacancy determines the tunability range of the emission wavelengths. In addition, our results obtained from both multireference singles-doubles configuration-interaction (MRSDCI) and first-principles time-dependent density functional theory (TDDFT) methodologies highlight that the synergetic effects of divacancy position, structural relaxation, and spin multiplicity critically govern the nature and magnitude of shift exhibited by the most intense peak of the absorption profile, crucial for designing optoelectronic devices.