KAJIAN PENGARUH SUBSTITUEN TERHADAP SIFAT SEMIKONDUKTOR PADA KOMPLEKS Cd(II)-PORFIRIN MENGGUNAKAN METODE DFT/TD-DFT; STUDY OF SUBSTITUENT EFFECT ON SEMICONDUCTOR PROPERTIES OF Cd(II)-PORPHYRIN COMPLEXES USING DFT/TD-DFT METHOD

Santoso, Grisani ambar, Harno Dwi Pranowo

2016 | Skripsi | FMIPA

Study of substituents effect on semiconductor properties of Cd(II)-pophyrin complexes had been performed using Density Functional Theory/Time Dependent-Density Functional Theory (DFT/TD-DFT) method. The objectives of the study is to determine the effect of substituent group on the electronic and optical properties of the complexes using three main parameters of semiconductor properties which are band gap energy (Eg), density of states (DOS) and electronic absorption spectra. The research was conducted by geometry optimization on the complexes to acquire molecular structure, electronic structure and energy profile using DFT/B3LYP/LANL2DZ. Optimized structures were then used as the input for the calculation of DOS and electronic absorption spectra using TD-DFT. Computational results showed that complexes substituted with electron donating groups generally have smaller Eg, lower DOS abudance, and electronic absorption peak on longer wavelength than complexes substituted with electron withdrawing groups.

Kata Kunci : semiconductor, Cd(II)-porphyrin, substituen effect