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<p>The discovery of fluorescence materials with an inverted singlet-triplet (IST) energy gap, where the singlet excited state (S<sub>1</sub>) lies below the triplet excited state (T<sub>1</sub>), mark a transformative advancement in organic light-emitting diodes (OLEDs) technology. However, designing the potential IST emitters are greatly challenging, and their IST energy gap, arising from double electron excitation, can only be accurately described by time-consuming post-Hartree-Fock (HF) methods, which blocks large-scale high-throughput screening speed. Here, we develop a four-orbital model to elucidate detailly the roles of double excitations in the IST formation, and establish two molecular descriptors (<i>K</i><sub>S</sub> and <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41524_2025_1792_Article_IEq1.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="24" /> </InlineMediaObject> <EquationSource Format="TEX">\({O}_{{\rm{D}}}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>O</mi> </mrow> <mrow> <mi mathvariant="normal">D</mi> </mrow> </msub> </math></EquationSource> </InlineEquation>) based on exchange integral and molecular orbital energy. By these descriptors, we rapidly identify 41 IST candidates out of 3,486 molecules. The descriptors-aided approach achieves a screening success rate of 90% and reduces computational costs by 13 times compared to full post-HF calculations. Importantly, we predicted a series of excellent non-traditional near-infrared IST emitters from a dataset of 1028 compounds with emission wavelengths ranging from 852.2 to 1002.3 nm, which open new avenues for designing highly efficient near-infrared OLED materials.</p>

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Molecular descriptors for high-throughput virtual screening of fluorescence emitters with inverted singlet-triplet energy gaps

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月20日

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  • Yu Pang,
  • Juanjuan Wang,
  • Junfang Yang,
  • Qian Peng

摘要

The discovery of fluorescence materials with an inverted singlet-triplet (IST) energy gap, where the singlet excited state (S1) lies below the triplet excited state (T1), mark a transformative advancement in organic light-emitting diodes (OLEDs) technology. However, designing the potential IST emitters are greatly challenging, and their IST energy gap, arising from double electron excitation, can only be accurately described by time-consuming post-Hartree-Fock (HF) methods, which blocks large-scale high-throughput screening speed. Here, we develop a four-orbital model to elucidate detailly the roles of double excitations in the IST formation, and establish two molecular descriptors (KS and \({O}_{{\rm{D}}}\) O D ) based on exchange integral and molecular orbital energy. By these descriptors, we rapidly identify 41 IST candidates out of 3,486 molecules. The descriptors-aided approach achieves a screening success rate of 90% and reduces computational costs by 13 times compared to full post-HF calculations. Importantly, we predicted a series of excellent non-traditional near-infrared IST emitters from a dataset of 1028 compounds with emission wavelengths ranging from 852.2 to 1002.3 nm, which open new avenues for designing highly efficient near-infrared OLED materials.