Open AccessDoping effects on catechol functionalized anatase TiO2(101) surface for dye-sensitized solar cells
Author(s) -
Jinhua Luo,
Yunfei Mo,
Ze-Sheng Li,
Fuyou Du
Publication year - 2021
Publication title -
materials research express
Language(s) - English
Resource type - Journals
ISSN - 2053-1591
DOI - 10.1088/2053-1591/abdc3c
Subject(s) - anatase , doping , catechol , materials science , band gap , adsorption , fermi level , photocatalysis , photochemistry , inorganic chemistry , chemistry , electron , organic chemistry , optoelectronics , catalysis , physics , quantum mechanics
Doping effects of Al, Mg and Cr on the structural and photoelectric properties of catechol functionalized anatase TiO 2 (101) surface (CFAS) have been studied using density-functional theory. The results indicate that the adsorption processes of CFAS and catechol functionalized doped anatase TiO 2 (101) surfaces (CFDAS) are all exothermic and these adsorption systems are quite stable. The relative lower formation energy of Al-doped TiO 2 means that it is energetically favorable structure under Ti-rich conditions. For band structure of catechol-Cr-doped-TiO 2 , the electron transition energy will be reduced, and visible light absorption will be extended on account of the decreased band gap and widespread impurity states. The positive Fermi energy shift of Cr-doped TiO 2 suggests that it is beneficial to increase the open circuit voltage compared with pure TiO 2 under the same conditions. When catechol as a model organic sensitizer functionalizing the pure and Al, Mg and Cr doped TiO 2 (101) surfaces, a positive shift of the Fermi energies is observed in comparison with those materials without catechol functionalization. Compared with the optical properties of CFDAS, Cr doping has a greater effect on the optical properties of anatase TiO 2 (101) surface than that of Al or Mg doping. The results show that Cr doped anatase TiO 2 (101) surface is a better photoanode material and can be applied in Dye-Sensitized Solar Cells.