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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 **** **** **** ****