| New optimally tuned range-separated hybrids for singlet fission relevant energetics |
| کد مقاله : 1123-PHYCHEM23 |
| نویسندگان |
|
مجتبی علی پور *، زهرا صفری بخش شیمی، دانشکده علوم، دانشگاه شیراز، شیراز، ایران |
| چکیده مقاله |
| Singlet fission (SF), namely generating two triplet excitons out of a single photon absorption, has recently come into the spotlight. Herein, we propose novel optimally tuned range-separated hybrids (OT-RSHs) for reliable prediction of the negative singlet-triplet and triplet-triplet (TT) energy gaps in the SF mechanism. The newly designed OT-RSHs outperform the related RSHs and screened-exchange approximations as well as other density functionals from different rungs for describing the SF energetics. Our proposed models can also be used for computational design of chromophores as promising candidates for the SF-based materials. |
| کلیدواژه ها |
| Singlet fission; Density functional theory; Range-separated model, optimally tuning. |
| وضعیت: پذیرفته شده برای ارائه شفاهی |