Pursuing purely organic materials with high-efficiency near-infrared(NIR) emissions is fundamentally limited by the large nonradiative decay rates(k_(nr)) governed by the energy gap law. To date, reported endeavors to...Pursuing purely organic materials with high-efficiency near-infrared(NIR) emissions is fundamentally limited by the large nonradiative decay rates(k_(nr)) governed by the energy gap law. To date, reported endeavors to decelerate k_(nr) are mainly focused on reducing the electron-vibration coupling with the electronic nonadiabatic coupling assumed as a constant. Here, we demonstrated a feasible and innovative strategy by employing intermolecular charge-transfer(CT) aggregates(CTA) to realize high-efficiency NIR emissions via nonadiabatic coupling suppression. The formation of CTA engenders intermolecular CT in the excited states;thereby, not only reducing the electronic nonadiabatic coupling and contributing to small k_(nr) for high-efficiency NIR photoluminescence, but also stabilizing excited-state energies and achieving thermally activated delayed fluorescence for highefficiency NIR electroluminescence. This work provides new insights into aggregates and opens a new avenue for organic materials to overcome the energy gap law and achieve high-efficiency NIR emissions.展开更多
The ionic and neutral state potential energy surfaces (PESs) of Na+I 2 collision system have been calculated on QCISD(T) level by using ab initio method. The location and depth of the potential well, the collisio...The ionic and neutral state potential energy surfaces (PESs) of Na+I 2 collision system have been calculated on QCISD(T) level by using ab initio method. The location and depth of the potential well, the collision radius and their fine structures have been analyzed at the equilibrium geometry of I 2 molecule. The electronic transfer probabilities are also calculated in terms of Landau Zener model. The lifetime of scattering resonance state is evaluated by the uncertainty principle. All the results have been compared with those obtained according to the Aten Lanting Los PES and Feng's PES.展开更多
The near-threshold highly bound states of all three stable isotopic variants of molecular hydrogen have been studied. Numerous perturbations and unexpected transitions are observed as far as 1cm^-1 just below the seco...The near-threshold highly bound states of all three stable isotopic variants of molecular hydrogen have been studied. Numerous perturbations and unexpected transitions are observed as far as 1cm^-1 just below the second dissociation threshold. This complex structure may arise from a combination of nonadiabatic coupling between B, B＇, C electronic states, perturbations due to fine and hyperfine interactions, and strong shape resonances. The perturbed near-threshold states and vibrational continuum exhibit finegralned structure, differing greatly between isotopes because of varying nonadiabatic coupling.展开更多
基金the National Natural Science Foundation of China(51773109,21788102)National Key R&D Program of China(2020YFA0715001,2017YFA0204501)+1 种基金National Postdoctoral Program for Innovative Talents(BX20180159)the Project funded by China Postdoctoral Science Foundation(2019M660606)。
文摘Pursuing purely organic materials with high-efficiency near-infrared(NIR) emissions is fundamentally limited by the large nonradiative decay rates(k_(nr)) governed by the energy gap law. To date, reported endeavors to decelerate k_(nr) are mainly focused on reducing the electron-vibration coupling with the electronic nonadiabatic coupling assumed as a constant. Here, we demonstrated a feasible and innovative strategy by employing intermolecular charge-transfer(CT) aggregates(CTA) to realize high-efficiency NIR emissions via nonadiabatic coupling suppression. The formation of CTA engenders intermolecular CT in the excited states;thereby, not only reducing the electronic nonadiabatic coupling and contributing to small k_(nr) for high-efficiency NIR photoluminescence, but also stabilizing excited-state energies and achieving thermally activated delayed fluorescence for highefficiency NIR electroluminescence. This work provides new insights into aggregates and opens a new avenue for organic materials to overcome the energy gap law and achieve high-efficiency NIR emissions.
文摘The ionic and neutral state potential energy surfaces (PESs) of Na+I 2 collision system have been calculated on QCISD(T) level by using ab initio method. The location and depth of the potential well, the collision radius and their fine structures have been analyzed at the equilibrium geometry of I 2 molecule. The electronic transfer probabilities are also calculated in terms of Landau Zener model. The lifetime of scattering resonance state is evaluated by the uncertainty principle. All the results have been compared with those obtained according to the Aten Lanting Los PES and Feng's PES.
文摘The near-threshold highly bound states of all three stable isotopic variants of molecular hydrogen have been studied. Numerous perturbations and unexpected transitions are observed as far as 1cm^-1 just below the second dissociation threshold. This complex structure may arise from a combination of nonadiabatic coupling between B, B＇, C electronic states, perturbations due to fine and hyperfine interactions, and strong shape resonances. The perturbed near-threshold states and vibrational continuum exhibit finegralned structure, differing greatly between isotopes because of varying nonadiabatic coupling.
