Metal-free indoline dyes for dye-sensitized solar cells were studied by employing quantum chemistry methods. Comparative study of the properties of both ground and excited states of metal-free indoline dyes for dye-se...Metal-free indoline dyes for dye-sensitized solar cells were studied by employing quantum chemistry methods. Comparative study of the properties of both ground and excited states of metal-free indoline dyes for dye-sensitized solar cells revealed： （i） as the number of rhodanine rings increases, the energy difference between HOMO and LUMO decreases and there is a red shift in the absorption spectrum with the binding energy increased, and the transition dipole moment decreased; （ii） Based on an analysis of charge differential density, we observed that the charge and energy are transfered from the phenylethenyl to the indoline and rhodanine rings; （iii） The electron-hole coherences are mainly on the indoline and rhodanine rings, and the exciton sizes are 30 and 40 atoms for indoline dyes with one and two rhodanline rings, respectively. These results serve as a good example of computer-aided design in metal-free indoline dyes for dye-sensitized solar cells.展开更多
Energy transfer is ubiquitous in natural and artificial lightharvesting systems,and coherent energy transfer,a highly efficient energy transfer process,has been accepted to play a vital role in such systems.However,th...Energy transfer is ubiquitous in natural and artificial lightharvesting systems,and coherent energy transfer,a highly efficient energy transfer process,has been accepted to play a vital role in such systems.However,the energy oscillation of coherent energy transfer is exceedingly difficult to capture because of its evanescence due to the interaction with a thermal environment.Here a microscopic quantum model is used to study the time evolution of electrons triggered energy transfer between coherently coupled donoracceptor molecules in scanning tunneling microscope(STM).A series of topics in the plasmonic nanocavity(PNC)coupled donor-acceptor molecules system are discussed,including resonant and nonresonant coherent energy transfer,dephasing assisted energy transfer,PNC coupling strength dependent energy transfer,Fano resonance of coherently coupled donor-acceptor molecules,and polariton-mediated energy transfer.展开更多
基金ACKN0WLEDGMENT This work was supported by the National Nature Science Foundation of China （No.10374040）.
文摘Metal-free indoline dyes for dye-sensitized solar cells were studied by employing quantum chemistry methods. Comparative study of the properties of both ground and excited states of metal-free indoline dyes for dye-sensitized solar cells revealed： （i） as the number of rhodanine rings increases, the energy difference between HOMO and LUMO decreases and there is a red shift in the absorption spectrum with the binding energy increased, and the transition dipole moment decreased; （ii） Based on an analysis of charge differential density, we observed that the charge and energy are transfered from the phenylethenyl to the indoline and rhodanine rings; （iii） The electron-hole coherences are mainly on the indoline and rhodanine rings, and the exciton sizes are 30 and 40 atoms for indoline dyes with one and two rhodanline rings, respectively. These results serve as a good example of computer-aided design in metal-free indoline dyes for dye-sensitized solar cells.
基金supported by the State Scholarship Fund organized by the China Scholarship Council(CSC).
文摘Energy transfer is ubiquitous in natural and artificial lightharvesting systems,and coherent energy transfer,a highly efficient energy transfer process,has been accepted to play a vital role in such systems.However,the energy oscillation of coherent energy transfer is exceedingly difficult to capture because of its evanescence due to the interaction with a thermal environment.Here a microscopic quantum model is used to study the time evolution of electrons triggered energy transfer between coherently coupled donoracceptor molecules in scanning tunneling microscope(STM).A series of topics in the plasmonic nanocavity(PNC)coupled donor-acceptor molecules system are discussed,including resonant and nonresonant coherent energy transfer,dephasing assisted energy transfer,PNC coupling strength dependent energy transfer,Fano resonance of coherently coupled donor-acceptor molecules,and polariton-mediated energy transfer.
