| Photophysical properties of thermally activated delayed fluorescence emitters from the perspective of single-hybrid and double-hybrid density functional theory |
| کد مقاله : 1098-PHYCHEM23 |
| نویسندگان |
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مجتبی علی پور *، نیلوفر کریمی کهه بخش شیمی، دانشکده علوم، دانشگاه شیراز، شیراز، ایران |
| چکیده مقاله |
| In this research, we dissect the accountability of parameterized and parameter-free single-hybrid (SH) and double-hybrid (DH) functionals through the time-dependent density functional theory (TD-DFT) and Tamm-Dancoff approximation (TDA) formalisms for the estimation of photophysical properties like absorption and emission energies as well as singlet-triplet energy gaps of thermally activated delayed fluorescence (TADF) emitters. We find that PBE0-1/3 with one-third of exact-like exchange as a parameter-free SH functional with one-third of exact-like exchange, the B2π-PLYP and B2GP-PLYP parameterized functionals, and the PBE-CIDH and PBE-QIDH parameter-free models provide more reliable descriptions of photophysical properties. |
| کلیدواژه ها |
| Thermally activated delayed fluorescence; Density functional theory; Single-hybrid; Double-hybrid. |
| وضعیت: پذیرفته شده برای ارائه شفاهی |