锚固
材料科学
吸附
光电子学
化学工程
物理化学
结构工程
化学
工程类
作者
Si Mohamed Bouzzine,Alioui Abdelaaziz,Mohamed Hamidi,Fatimah A. M. Al‐Zahrani,Reda M. El‐Shishtawy
标识
DOI:10.1016/j.mssp.2024.108189
摘要
By changing the π -linker groups and the anchor unit, six new organic dyes based on phenothiazine, phenoxazine, and phenohydrazine have been created in this work. Density functional theory (DFT) was used to examine their structure, electrical, and photovoltaic properties at the B3LYP/6-31G (d,p) level. In addition, the investigated dyes' charge transfer characteristics and electronic absorption spectrum in the CH2Cl2 solvent were determined using the Time-Dependent DFT at the TD - BHandH/6-31G (d,p) level approach. Frontier molecular orbitals (FMOs), optoelectronic characteristics, and geometry parameters are examples of molecular properties. Through our research, we were able to demonstrate that every dye under study possesses noteworthy intramolecular charge transfer (ICT) capabilities, high light capture efficiency (LHE), and λmax in the range of 285–515 nm, with a range-wide band gap of 1.77–2.31 eV. The developed dyes with triazine, PhON, PhSN, and PhNN, have better geometric and optoelectronic properties than phenyl and -linker dyes. According to the theoretical calculations, these compounds could be exploited as potential sensitizers for DSSC applications.
科研通智能强力驱动
Strongly Powered by AbleSci AI