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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 ******