Table 1 Summary of calculation results for TCNQ/graphene charge transfer systems
From: Radical-assisted chemical doping for chemically derived graphene
4 × 4 | 6 × 6 | 8 × 8 | 4 × 4 both | 6 × 6 both | 8 × 8 both | |
|---|---|---|---|---|---|---|
Change transfer (e/molecule) | 0.16 | 0.25 | 0.29 | 0.26 | 0.47 | 0.56 |
Sheet carrier conc. (1013 cm-2) | 1.86 | 1.32 | 0.86 | 3.08 | 2.48 | 1.68 |
Distance [Å} | 3.06 | 2.90 | 3.02 | 3.11 | 2.99 | 3.10 |
Absorption energy (kcal mol-1) | -32.91 | -38.86 | -34.25 | -67.72 | -74.86 | -66.14 |