Table 1 Ionization potential (IP), electron affinity (EA), electronegativity (X), chemical potential (μ), global hardness (ƞ), global electrophilicity (ω) and global softness (σ) and maximum charge transfer (ΔNmax) of the investigated compounds.

From: Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics

Compounds

IP

EA

X

μ

ƞ

σ

ω

ΔNmax

TTBR

6.328

3.251

4.789

− 4.789

1.538

0.324

7.455

3.113

TTB1

6.419

3.255

4.837

− 4.837

1.582

0.316

7.394

3.057

TTB2

6.497

3.313

4.905

− 4.905

1.592

0.314

7.556

3.081

TTB3

6.503

3.357

4.930

− 4.930

1.573

0.317

7.725

3.134

TTB4

6.554

3.596

5.075

− 5.075

1.479

0.338

8.707

3.431

TTB5

6.658

4.118

5.388

− 5.388

1.270

0.393

11.42

4.242

TTB6

6.646

3.825

5.235

− 5.235

1.410

0.354

9.716

3.712

  1. Units in eV except σ (eV−1).
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