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
Two-dimensional(2D)Ti_(3)C_(2) material has a wide range of photovoltaic applications due to its unique electronic,optical,and plasmonic properties.Herein,we present a series of Ti_(3)C_(2)(0,0.6,0.8;wt%)nanosheets-mo...Two-dimensional(2D)Ti_(3)C_(2) material has a wide range of photovoltaic applications due to its unique electronic,optical,and plasmonic properties.Herein,we present a series of Ti_(3)C_(2)(0,0.6,0.8;wt%)nanosheets-modified P25 nanoparticles as photoanode films for dye-sensitized solar cells(DSSCs).The DSSC based on P25 and 0.6 wt%Ti_(3)C_(2) photoanode achieves a fairly good efficiency(9.22%),which greatly exceeds the counterpart based on the pure P25(7.16%).Benefiting from high light scattering and metallic electrical conductivity of Ti_(3)C_(2) additive,the P25/Ti_(3)C_(2)-based DSSC exhibits a superior behavior of controlling photogenerated charge recombination compared with pure P25 one.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financially supported by the National Natural Science Foundation of China(No.21965013)the Natural Science Foundation of Hainan Province(Nos.220RC590 and 521QN239)。
文摘Two-dimensional(2D)Ti_(3)C_(2) material has a wide range of photovoltaic applications due to its unique electronic,optical,and plasmonic properties.Herein,we present a series of Ti_(3)C_(2)(0,0.6,0.8;wt%)nanosheets-modified P25 nanoparticles as photoanode films for dye-sensitized solar cells(DSSCs).The DSSC based on P25 and 0.6 wt%Ti_(3)C_(2) photoanode achieves a fairly good efficiency(9.22%),which greatly exceeds the counterpart based on the pure P25(7.16%).Benefiting from high light scattering and metallic electrical conductivity of Ti_(3)C_(2) additive,the P25/Ti_(3)C_(2)-based DSSC exhibits a superior behavior of controlling photogenerated charge recombination compared with pure P25 one.
