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Table 1 Electronic and geometrical properties of the N719-D131@Cd33Se33 composite. The geometries were optimized in vacuum

From: Effects of co-adsorption on interfacial charge transfer in a quantum dot@dye composite

Binding configuration Binding energy (eV) Band gap (eV) Cd–O bond (Å) Cd–S bond (Å)
I
 2O-A − 2.83 0.76 2.36  
 2O-B − 4.32 1.46 2.37  
 2O-C − 4.46 1.51 2.34  
II
 1O-A − 2.19 1.37 2.42  
 1O-B − 2.27 1.41 2.39  
III
 1S–2O − 2.18 1.66 2.26 2.73
 2S–1O − 1.44 1.36 2.30 2.84
 1S–1O-A − 1.97 1.52 2.42 2.73
 1S–1O-B − 2.06 1.14 2.33 2.70
IV
 2S − 1.42 1.49 2.36 2.83