The role of electron-donating and electron-withdrawing groups in tuning theoptoelectronic properties of heteroleptic dithiolene complexes

In this study, the effect of structural modifications on the optoelectronic properties of heterolepticdithiolene complexes [Pd(dmio)(dithiolate)]۲- {dmio = ۲-oxo-۱,۳-dithiole-۴,۵-dithiolate; dithiolate = ۱,۲-benzenedithiolate (bdt۲−), ۴-methylbenzene-۱,۲-dithiolate (tdt۲−) and ۴-cyanobenzene-۱,۲-dithiolate (cbdt۲−)}have been examined using density functional theory (DFT) and time-dependent density functional theory (TDDFT)calculation. This theoretical investigation can be practical guide to the molecular engineering ofalternative sensitizers used in DSSC devices

کلیدواژه ها:

DFT ، TD-DFT ، Dithiolene complex ، DSSC