Evidence for ‘Unusual’ Exchange‐Correlation on Si(111) 7x7: Limitations of Density Functional Calculations for Charge Transfer Interactions on Semiconductor Surfaces.

2021 ◽  
Author(s):  
Joseph Demuth
Keyword(s):  
Charge Transfer ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Semiconductor Surfaces ◽  
Exchange Correlation

Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized solar cells

RSC Advances ◽  
2015 ◽  
Vol 5 (97) ◽  
pp. 79868-79873 ◽  
Author(s):  
Li Hao ◽  
Fu-Quan Bai ◽  
Chui-Peng Kong ◽  
Shamsa Bibi ◽  
Hong-Xing Zhang
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Theoretical Studies ◽  
Heteroatom Doping ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Transfer Properties

Density functional calculations have been explored to analyze the structural, electronic and charge transfer properties of a doped TiO2 substrate and catechol–TiO2 interfaces for dye-sensitized solar cells.

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