Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) with both unreconstructed (UR) and reconstructed (RC) anatase TiO2(001) surfaces. All dye molecules form strong chemical bonds with surface in the most favorable adsorption structures. In UR-BrGly, RC-BrGly, and RC-BrAsp cases, we have observed that highest occupied molecular orbital and lowest unoccupied molecular orbital levels of molecules appear within band gap and conduction-band region, respectively. Moreover, we have obtained a gap narrowing upon adsorption of BrPDI on the RC surface. Because of the reduction in effective ba...
Quantum chemical calculations have been used to model dye-sensitized nanostructured titanium dioxide...
The photosensitive molecule adsorption on titanium dioxide (TiO2) forms the so-called “dye sensitize...
The performance of dye-sensitized solar cells (DSSCs) depends significantly on the adsorption geomet...
Using the first-principles plane-wave pseudopotential method within density functional theory, we sy...
The adsorption of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) on the defect-...
The adsorption of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) on the defect-...
Using density functional theory (DFT), we have investigated the structural and electronic properties...
In this work we present a theoretical investigation of the attachment of catechol and isonicotinic ...
We present a first-principles DFT investigation of the adsorption geometry on the anatase (101) surf...
We model TiO2 rutile (110) and anatase (101) surfaces and investigate the effect of adsorption of be...
The systematic trends in structural and electronic properties of perylenediimide (PDI)-derived dye m...
Anatase TiO2 provides photoactivity with high chemical stability at a reasonable cost. Different met...
Hydrogen titanate (H2Ti3O7) and TiO2-B polymorph are potential surfaces identified experimentally in...
Wide band gap metal oxides have recently become one of the most investigated materials in surface sc...
We present a first-principles computational investigation on the adsorption mode and electronic stru...
Quantum chemical calculations have been used to model dye-sensitized nanostructured titanium dioxide...
The photosensitive molecule adsorption on titanium dioxide (TiO2) forms the so-called “dye sensitize...
The performance of dye-sensitized solar cells (DSSCs) depends significantly on the adsorption geomet...
Using the first-principles plane-wave pseudopotential method within density functional theory, we sy...
The adsorption of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) on the defect-...
The adsorption of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) on the defect-...
Using density functional theory (DFT), we have investigated the structural and electronic properties...
In this work we present a theoretical investigation of the attachment of catechol and isonicotinic ...
We present a first-principles DFT investigation of the adsorption geometry on the anatase (101) surf...
We model TiO2 rutile (110) and anatase (101) surfaces and investigate the effect of adsorption of be...
The systematic trends in structural and electronic properties of perylenediimide (PDI)-derived dye m...
Anatase TiO2 provides photoactivity with high chemical stability at a reasonable cost. Different met...
Hydrogen titanate (H2Ti3O7) and TiO2-B polymorph are potential surfaces identified experimentally in...
Wide band gap metal oxides have recently become one of the most investigated materials in surface sc...
We present a first-principles computational investigation on the adsorption mode and electronic stru...
Quantum chemical calculations have been used to model dye-sensitized nanostructured titanium dioxide...
The photosensitive molecule adsorption on titanium dioxide (TiO2) forms the so-called “dye sensitize...
The performance of dye-sensitized solar cells (DSSCs) depends significantly on the adsorption geomet...