KAJIAN PENGARUH SUBSTITUEN TERHADAP SIFAT KOMPLEKS SEMIKONDUKTOR Hg(II)-PORFIRIN DENGAN METODE DENSITY FUNCTIONAL THEORY / TIME DEPENDENT-DENSITY FUNCTIONAL THEORY (DFT/TD-DFT); STUDY OF SUBSTITUENT EFFECT ON PROPERTIES OF Hg(II)-PORPHYRIN SEMICONDUCTOR COMPLEXES USING DENSITY FUNCTIONAL THEORY / TIME DEPENDENT-DENSITY FUNCTIONAL THEORY (DFT/TD-DFT) METHOD

Aziz, HAFIZ AJI, Harno Dwi Pranowo

2016 | Skripsi | FMIPA

Study of substituent effect on properties of Hg(II)-pophyrin (HgP-R) 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 that can be used as parameter of semiconductor properties which are band gap energy (Eg), density of states (DOS) and electronic absorption spectra. The first step of the study is conducting geometry optimization on the HgP-R complexes to acquire molecular structure, electronic structure and energy profile using DFT method, Becke’s 3 parameters/Lee-Yang-Parr’s exhange-correlation function and Los Alamos National Laboratory no. 2 doublezeta (LANL2DZ). Optimized structures then were used as the input for the calculation of DOS and electronic absorption spectra using TD-DFT. Computational results showed how different groups affecting Eg, DOS and electronic absorption spectra. Electron donating groups tend to decrease Eg and DOS abundance while electronwithdrawing tend to increase the maximum wavelength of the electronic absorption spectra.

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