Table 2 Calculated EHOMO, ELUMO levels, energy gap (Eg), dipole moment (ρ) and other quantum parameters chemical as electronegativity (χ), chemical potential (μ) and chemical hardness (η) values of the studied compounds obtained by B3LYP/6-31G(d,p) level
From: DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
Compounds | EHOMO (eV) | ELUMO (eV) | Eg (eV) | μ (eV) | η (eV) | χ (eV) | ρ (Debye) |
|---|---|---|---|---|---|---|---|
P1 | −5.025 | −3.057 | 1.968 | −4.092 | 1.866 | 4.092 | 8.966 |
P2 | −5.276 | −3.293 | 1.983 | −4.2175 | 2.117 | 4.218 | 1.851 |
P3 | −5.091 | −3.099 | 1.992 | −4.125 | 1.932 | 4.125 | 6.803 |
P4 | −5.139 | −3.124 | 2.015 | −4.149 | 1.98 | 4.149 | 8.980 |
P5 | −5.155 | −3.140 | 2.015 | −4.157 | 1.996 | 4.157 | 5.975 |
P6 | −5.33 | −3.159 | 2.171 | −4.2445 | 2.171 | 4.245 | 7.552 |
PCBM | −6.100 | −3.750 | ***** | −4.925 | 2.350 | 4.925 | ****** |