Design a Better Metalloporphyrin Semiconductor: A Theoretical Studies on the Effect of Substituents and Central Ions

Fadjar Mulya, Grisani A. Santoso, Hafiz A. Aziz, and Harno D. Pranowo

Austrian-Indonesian Centre for Computational Chemistry, Universitas Gadjah Mada,

Sekip Utara, Yogyakarta, 55281, Indonesia

Department of Chemistry, Faculty of Mathematic and Natural Sciences, Universitas Gadjah Mada,

Sekip Utara, Yogyakarta, 55281, Indonesia

corresponding author: fadjar.mulya@mail.ugm.ac.id

Abstract. 

We have studied the effects on central metal and substituent group on the complex compounds metalloporphyrin as a semiconductor material. Cd2+, Hg2+, and Pt2+ were chosen as the central metal to see the effect of the elements on the nature of the group and the same period and reviewed the effect of substituent groups pull and push the electrons to the electronic properties of complex metalloporphyrin. The DFT/B3LYP/LANL2DZ and TD-DFT calculation were used to generate the optimized structure of, electronic and photophysical properties. The parameter is an Eg complex compound, DOS, and electronic absorption spectra. The calculations showed electron donating complexes tend to be better as a semiconductor because it lowers Eg complex compounds metalloporphyrin, NH2 group gave the smallest Eg compared to other groups.

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