Structural, electronic and photovoltaic properties of pyrrole-furan copolymer incorporated with several electron-donating groups (EDGs) and electron-withdrawing groups (EWGs) were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The intramolecular hydrogen bonding between functional groups and the N^…H site of pyrrole and O site of furan enhances a coplanar structure of the pyrrole-furan derivatives. The pyrrole-furan copolymer substituted with -NO₂ groups shows a significantly low-lying HOMO of −6.01 eV associated with the smallest HOMO–LUMO gap value of 2.48 eV, revealed an enhancement of open-circuit voltage (V_oc). The high linear relationship between HOMO, LUMO, IP, and EA as a functional resonance effect is observed. According to reorganization energy, the pyrrole-furan copolymer functionalized with –NHCH₃, –CH₃, –SCH₃, –CN, –CF₃, and –Cl groups were identified as donor materials. For optical properties, the highest absorption spectrum was found for –CF₃ substituent, while the red-shifted spectra were exhibited from others derivatives. As the results, (Py-co-Fu)₄-CN copolymer is a potential donor material for photovoltaic application.

使用密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）研究了掺有多个给电子基团（EDG）和吸电子基团（EWG）的吡咯-呋喃共聚物的结构，电子和光伏性质。官能团与吡咯的N ^… H位和呋喃的O位之间的分子内氢键增强了吡咯-呋喃衍生物的共面结构。用-NO ₂基团取代的吡咯-呋喃共聚物显示出-6.01 eV的低位HOMO，与2.48 eV的最小HOMO-LUMO间隙值相关，揭示了开路电压（V _oc）的增强）。观察到HOMO，LUMO，IP和EA之间的高线性关系作为功能共振效应。根据重组能量，已将经–NHCH ₃，–CH ₃，–SCH ₃，–CN，–CF ₃和–Cl基官能化的吡咯-呋喃共聚物确定为供体材料。对于光学性质，发现–CF ₃取代基的吸收光谱最高，而其他衍生物显示出红移光谱。结果，（Py-co-Fu）₄ -CN共聚物是用于光伏应用的潜在供体材料。