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

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

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