Babu Numbury Surendra
Computational Quantum Chemistry Lab, Department of Chemistry, College of Natural and Mathematical Sciences, the University of Dodoma, Dodoma, Tanzania.
Des Monomers Polym. 2021 Nov 8;24(1):330-342. doi: 10.1080/15685551.2021.1997178. eCollection 2021.
Density functional theory (DFT) and time-dependent DFT (TD-DFT) are used to investigate the ground- and excited-state properties of donor-acceptor-donor (D-A-D) monomers based on 3,6-carbazole (CB) combined with various-conjugated benzothiazole derivatives, using B3LYP and the 6-311 G basis set. To create nine D-A-D monomers for this investigation, nine (9) distinct acceptors were inserted at the C3 and C6 positions of carbazole. The impact of various electron-donor groups on structural, electrical, and optoelectronic properties is investigated. Our technique for developing novel donor monomers provides a theoretical framework for further optimizing the photovoltaic device's electrical, optical, and efficiency features. The HOMO and LUMO energies, bandgap, excited state, exciton binding energy, open-circuit voltage (V) and absorption spectra were calculated. Our findings indicate that CB-TDP-CB and CB-SDP-CB monomers have an appropriate electronic structure for polymer solar cells.
采用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT），以B3LYP和6-311G基组，研究基于3,6-咔唑（CB）并结合各种共轭苯并噻唑衍生物的给体-受体-给体（D-A-D）单体的基态和激发态性质。为开展此研究制备9种D-A-D单体，在咔唑的C3和C6位置插入9种不同的受体。研究各种电子给体基团对结构、电学和光电性质的影响。我们开发新型给体单体的技术为进一步优化光伏器件的电学、光学和效率特性提供了理论框架。计算了最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）能量、带隙、激发态、激子结合能、开路电压（V）和吸收光谱。我们的研究结果表明，CB-TDP-CB和CB-SDP-CB单体具有适合聚合物太阳能电池的电子结构。
