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Peng Song - One of the best experts on this subject based on the ideXlab platform.
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vibronic quantized tunneling controlled photoinduced electron transfer in an organic solar cell subjected to an External Electric Field
Physical Chemistry Chemical Physics, 2017Co-Authors: Peng Song, Qiao Zhou, Yuanzuo LiAbstract:In this work, vibration-resolved photoinduced electron transfer of an organic conjugated D⋯A system subjected to an External Electric Field was theoretically investigated. The ground and excited state vibrational relaxation energies were quantitatively characterized. The effective high frequency, ωeff, could be estimated from the variation in energy of the excited-state equilibrium geometries of acceptor and donor sites as well as the analysis of the vibrational modes upon electron transfer. For a PCDTBT:PC70BM blend in an External Electric Field, the vibronic modes affected the charge separation process differently from the charge recombination process. The simulated results indicated that the vibrational quantum tunneling effect facilitated the charge recombination process to a large extent. Thus, for electron transfer reactions, considering the vibrational excitation influence and perturbed nucleus–electron interactions is essential. These results provide a feasible way to enhance the efficiency in yielding the electron transfer process products.
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External Electric Field dependent photoinduced charge transfer in a donor acceptor system for an organic solar cell
Journal of Physical Chemistry C, 2013Co-Authors: Peng Song, Tonu Pullerits, Mengtao SunAbstract:External Electric Field is incorporated into the generalized Mulliken-Hush model and Marcus theory. With this new development, we have investigated the Field-dependent electronic structure and rate of photoinduced charge transfer in organic donor-acceptor dyad using time-dependent density functional theory and extensive multidimensional visualization techniques. The model is used to evaluate the influence of the External Electric Field on the electronic coupling between donor and acceptor. The reorganization energy and the free energy change of the electron transfer were calculated. It was found that the major effects in the External Electric Field dependent rate of the charge transfer originate from changes in the electronic coupling. The new theoretical approach not only promotes a deeper understanding of the connection between the External Electric Field, chemical structure, and optical and electronic properties of the donor-acceptor system, but also can be used for rational design of novel donor-acceptor system for organic solar cells.
Josep M. Luis - One of the best experts on this subject based on the ideXlab platform.
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efficient External Electric Field manipulated nonlinear optical switches of all metal electride molecules with infrared transparency nonbonding electron transfer forms an excess electron lone pair
Journal of Physical Chemistry C, 2017Co-Authors: Huimin He, Zhong-jun Zhou, Ronglin Zhong, Fenglong Gu, Siyi Li, Ying Li, Dan Yu, Di Wu, Hui Yang, Josep M. LuisAbstract:Focusing on the interesting new concept of all-metal electride, centrosymmetric molecules e–+M2+(Ni@Pb12)2–M2++e– (M = Be, Mg, and Ca) with two anionic excess electrons located at the opposite ends of the molecule are obtained theoretically. These novel molecular all-metal electrides can act as infrared (IR) nonlinear optical (NLO) switches. Whereas the External Electric Field (F) hardly changes the molecular structure of the all-metal electrides, it seriously deforms their excess electron orbitals and average static first hyperpolarizabilities (β0e(F)). For e–+Ca2+(Ni@Pb12)2–Ca2++e–, a small External Electric Field F = 8 × 10–4 au (0.04 V/A) drives a long-range excess electron transfer from one end of the molecule through the middle all-metal anion cage (Ni@Pb12)2– to the other end. This long-range electron transfer is shown by a prominent change of excess electron orbital from double lobes to single lobe, which forms an excess electron lone pair and electronic structure Ca2+(Ni@Pb12)2–Ca2++2e–. Therefor...
Ronglin Zhong - One of the best experts on this subject based on the ideXlab platform.
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phenalenyl π dimer under the External Electric Field two electron 12 center bonding breaking and emergence of electrostatic interaction
Journal of Physical Chemistry C, 2017Co-Authors: Fengwei Gao, Ronglin ZhongAbstract:Phenalenyl π-dimer (PLY2) has recently attracted intensive research interest due to its unique structure and binding characteristics (two-electron/12-center bonding). The directional transfer of electron or electron pair under the External Electric Field can produce a new structure with interesting properties. In the present work, we investigate for the first time the effect of the External Electric Field along the main molecule axis on PLY2. Two unpaired electrons between two layers are gradually shifted to the upper layer with increasing of the External Electric Field strength (Fext): the weaker the two-electron/12-center bonding, the stronger the electrostatic interaction between two layers. Significantly, a small increment of Fext makes a big difference: the interlayer distance in the PLY2 is sharply elongated from 3.241 A (Fext = 203 × 10–4 au) to 3.485 A (Fext = 204 × 10–4 au), which leads to the two-electron/12-center bonding breaking at 204 × 10–4 au. Therefore, the Fext = 204 × 10–4 au is regarde...
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efficient External Electric Field manipulated nonlinear optical switches of all metal electride molecules with infrared transparency nonbonding electron transfer forms an excess electron lone pair
Journal of Physical Chemistry C, 2017Co-Authors: Huimin He, Zhong-jun Zhou, Ronglin Zhong, Fenglong Gu, Siyi Li, Ying Li, Dan Yu, Di Wu, Hui Yang, Josep M. LuisAbstract:Focusing on the interesting new concept of all-metal electride, centrosymmetric molecules e–+M2+(Ni@Pb12)2–M2++e– (M = Be, Mg, and Ca) with two anionic excess electrons located at the opposite ends of the molecule are obtained theoretically. These novel molecular all-metal electrides can act as infrared (IR) nonlinear optical (NLO) switches. Whereas the External Electric Field (F) hardly changes the molecular structure of the all-metal electrides, it seriously deforms their excess electron orbitals and average static first hyperpolarizabilities (β0e(F)). For e–+Ca2+(Ni@Pb12)2–Ca2++e–, a small External Electric Field F = 8 × 10–4 au (0.04 V/A) drives a long-range excess electron transfer from one end of the molecule through the middle all-metal anion cage (Ni@Pb12)2– to the other end. This long-range electron transfer is shown by a prominent change of excess electron orbital from double lobes to single lobe, which forms an excess electron lone pair and electronic structure Ca2+(Ni@Pb12)2–Ca2++2e–. Therefor...
Huimin He - One of the best experts on this subject based on the ideXlab platform.
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efficient External Electric Field manipulated nonlinear optical switches of all metal electride molecules with infrared transparency nonbonding electron transfer forms an excess electron lone pair
Journal of Physical Chemistry C, 2017Co-Authors: Huimin He, Zhong-jun Zhou, Ronglin Zhong, Fenglong Gu, Siyi Li, Ying Li, Dan Yu, Di Wu, Hui Yang, Josep M. LuisAbstract:Focusing on the interesting new concept of all-metal electride, centrosymmetric molecules e–+M2+(Ni@Pb12)2–M2++e– (M = Be, Mg, and Ca) with two anionic excess electrons located at the opposite ends of the molecule are obtained theoretically. These novel molecular all-metal electrides can act as infrared (IR) nonlinear optical (NLO) switches. Whereas the External Electric Field (F) hardly changes the molecular structure of the all-metal electrides, it seriously deforms their excess electron orbitals and average static first hyperpolarizabilities (β0e(F)). For e–+Ca2+(Ni@Pb12)2–Ca2++e–, a small External Electric Field F = 8 × 10–4 au (0.04 V/A) drives a long-range excess electron transfer from one end of the molecule through the middle all-metal anion cage (Ni@Pb12)2– to the other end. This long-range electron transfer is shown by a prominent change of excess electron orbital from double lobes to single lobe, which forms an excess electron lone pair and electronic structure Ca2+(Ni@Pb12)2–Ca2++2e–. Therefor...
Yuanzuo Li - One of the best experts on this subject based on the ideXlab platform.
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vibronic quantized tunneling controlled photoinduced electron transfer in an organic solar cell subjected to an External Electric Field
Physical Chemistry Chemical Physics, 2017Co-Authors: Peng Song, Qiao Zhou, Yuanzuo LiAbstract:In this work, vibration-resolved photoinduced electron transfer of an organic conjugated D⋯A system subjected to an External Electric Field was theoretically investigated. The ground and excited state vibrational relaxation energies were quantitatively characterized. The effective high frequency, ωeff, could be estimated from the variation in energy of the excited-state equilibrium geometries of acceptor and donor sites as well as the analysis of the vibrational modes upon electron transfer. For a PCDTBT:PC70BM blend in an External Electric Field, the vibronic modes affected the charge separation process differently from the charge recombination process. The simulated results indicated that the vibrational quantum tunneling effect facilitated the charge recombination process to a large extent. Thus, for electron transfer reactions, considering the vibrational excitation influence and perturbed nucleus–electron interactions is essential. These results provide a feasible way to enhance the efficiency in yielding the electron transfer process products.
