Research Article
Spectra and Charge Transport of Polar Molecular Photoactive Layers Used for Solar Cells
Table 1
Selected optimized bond length and dihedral angles of P1, P2, P3, and PBDT-BTA (Pb) for unit
.
| | | P1 | P2 | P3 | Pb |
| | Bond length (Å) | | C2-C3 | 1.444 | 1.446 | 1.447 | C2-C3 (1.444) | C16-C17 (1.443) | C30-C31 (1.444) | | C5-C6 | 1.443 | 1.450 | 1.451 | C6-C7 (1.459) | C20-C21 (1.459) | C34-C35 (1.462) | | C9-C10 | 1.443 | 1.446 | 1.446 | C7-C8 (1.374) | C21-C22 (1.375) | C35-C36 (1.372) | | C12-C13 | 1.444 | 1.449 | 1.450 | C8-C9 (1.432) | C22-C23 (1.432) | C36-C37 (1.435) | | C16-C17 | 1.448 | 1.447 | 1.448 | C12-C13 (1.442) | C26-C27 (1.442) | |
| | Dihedral angles (°) | | C1-C2-C3-S4 | | | | C1-C2-C3-S4 ) | C19-C20-C21-C22 () | C35-C36-C37-C38 (1.9) | | S4-C5-C6-C7 | 3.9 | 32.7 | 36.7 | C5-C6-C7-C8 (12.1) | C21-C22-C23-C24 () | | | C8-C9-C10-S11 | | | | C7-C8-C9-C10 (1.6) | C25-C26-C27-S28 (3.7) | | | S11-C12-C13-C14 | 7.7 | 32.8 | 35.7 | C11-C12-C13-S14 (1.3) | C29-C30-C31-S32 () | | | C15-C16-C17-S18 | | 10.2 | | C15-C16-C17-S18 () | C33-C34-C35-C36 (15.1) | |
|
|
