Kamis, 24 Desember 2015
STUDY OF SUBSTITUENT EFFECT ON PROPERTIES OF PLATINUM(II) PORPHYRIN SEMICONDUCTOR USING DENSITY FUNCTIONAL THEORY (DFT) METHOD.
Study of substituent effect on properties of platinum(II) porphyrin had been performed using DFT method. The aim of the study is to investigate the effect of the substituent group on the electronic and optical properties of the platinum(II) porphyrin. Based on optimized geometry semiconductor parameters such as Eg DOS and UV-Vis spectra were evaluated. Geometry optimization was conducted using DFT/ B3LYP/ LANL2DZ to obtain the molecular structure, electronic structure, and energy profile. Band gap (Eg), the density of state (DOS), and UV-Vis spectra is a parameter to study about properties of semiconductor complexes. Computational results show that platinum(II) porphyrin and substituted platinum(II) porphyrin have properties of a semiconductor. Pt(II)P-NH2 gives the best performance in terms of Eg, DOS and UV-Vis spectra, therefore it can be recommended as the new semiconductor material. Keywords: platinum(II) porphyrin, semiconductor, substituent effect