Table 3 Energy values of ELUMO (eV), EHOMO (eV), Egap (eV) and the open circuit Voltage Voc (eV) and LUMOdonor−LUMOacceptorof the studied molecules 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 | ELUMO (ev) | EHOMO (ev) | Voc (eV)/PC60BM | LD − LA(PC60BM) | Voc (eV)/PC71BM | LD − LA(PC71BM) |
|---|---|---|---|---|---|---|
P1 | −3.057 | −5.025 | 1.499 | 0.169 | 0.425 | 1.243 |
P2 | −3.293 | −5.276 | 1.75 | −0.067 | 0.676 | 1.007 |
P3 | −3.099 | −5.091 | 1.565 | 0.127 | 0.491 | 1.201 |
P4 | −3.124 | −5.139 | 1.613 | 0.102 | 0.539 | 1.176 |
P5 | −3.140 | −5.155 | 1.629 | 0.086 | 0.555 | 1.160 |
P6 | −3.159 | −5.330 | 1.804 | 0.107 | 0.730 | 1.141 |
PC61BM | −3.226 | −5.985 | **** | **** | **** | **** |
PC71BM | −4.300 | −6.000 | **** | **** | **** | **** |