APPLIED JOURNAL OF PHYSICAL SCIENCE
Integrity Research Journals

ISSN: 2756-6684
Model: Open Access/Peer Reviewed
DOI: 10.31248/AJPS
Start Year: 2018
Email: ajps@integrityresjournals.org


Study of electronic and transport properties of melanin structure using Density Functional Theory

https://doi.org/10.31248/AJPS2019.014   |   Article Number: EA42EAF12   |   Vol.1 (1) - February 2019

Received Date: 14 January 2019   |   Accepted Date: 08 February 2019  |   Published Date: 28 February 2019

Authors:  Suleiman A. B* , Mansur Sa’id , Babaji G. , Galadanci G. S. M. and Taura L. S.

Keywords: Bandgap, DFT, DOS, HOMO, LUMO.

Organic semiconductors are a relatively new member of the semiconductor family and composed of molecules containing carbon, hydrogen, and another element. Melanin is a pigment that colours skin, eyes and hair and it could soon be facing a new generation of biologically friendly electronic devices in applications such as medical sensor and tissue stimulation treatment. The need to find the correct solvent for the melanin still remains challenged. In this work the electronic properties of eumelanin was studied under gas phase and solution, using Integral Equation Formalism Polarizable Continuum Model (IEFPCM) using different solvent. Total energy, Homo-Lumo energy gaps and density of states were reported. Gaussian09 code which uses density functional theory as the working principle was used to study the electronic and transport properties of melanin structure. Three exchange functional: HF (HF), GGA (PBE) and Hybrid (B3LYP) were used at different basis set of 3-21G, 6-31G, and 6-311G. It was found that at the 6-311G level for the three exchange functional, the total energy of -2981.03028, -2996.839821 and -3000.227297 eV respectively. However, HOMO-LUMO energy gap in gas phase was improved to be 2.65 eV and 2.79 eV, 2.65 eV in DMSO and Acetonitrile respectively. It was concluded that DMSO solvent is more efficient for melanin compound. However, it is recommended to increase the level of approximation.

Abbas, M., D'Amico, F., Morresi, L., Pinto, N., Ficcadenti, M., Natali, R., Ottaviano, L., Passacantando, M., Cuccioloni, M., Angeletti, M., & Gunnella, R. (2009). Structural, electrical, electronic and optical properties of melanin films. The European Physical Journal E, 28(3), 285-291.
Crossref
 
Baraldi, P., Capelletti, R., Crippa, P. R., & Romeo, N. (1979). Electrical characteristics and electret behavior of melanin. Journal of The Electrochemical Society, 126(7), 1207-1212.
Crossref
 
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B. Petersson, G. A., & Nakatsuji, H. (2009). Gaussian09. Gaussian Inc., Wallingford CT, 121, 150-166.
 
Giacomantonio, C. (2005). Charge transport in melanin, a disordered bio-organic conductor. University of Queensland.
 
McGinness, J. E. (1972). Mobility gaps: a mechanism for band gaps in melanins. Science, 177(4052), 896-897.
Crossref
 
McGinness, J., Corry, P., & Proctor, P. (1974). Amorphous semiconductor switching in melanins. Science, 183(4127), 853-855.
Crossref
 
Meredith, P., Powell, B. J., Riesz, J., Nighswander-Rempel, S. P., Pederson, M. R., & Moore, E. G. (2006). Towards structure–property–function relationships for eumelanin. Soft Matter, 2(1), 37-44.
Crossref
 
Morresi, L., Ficcadenti, M., Pinto, N., Murri, R., Cuccioloni, M., Angeletti, M., & Tombesi, P. (2010). Optical and electrical behavior of synthetic melanin thin films spray-coated. Energy Procedia, 2(1), 177-182.
Crossref
 
Prota, G. (1980). Recent advances in the chemistry of melanogenesis in mammals. Journal of Investigative Dermatology, 75(1), 122-127.
Crossref
 
Selvaraju, S., Adhikari, S., Hopson, R. A., Dai, S., Rheingold, A. L., Borunda, M. F., & Nelson, T. L. (2016). Effects of structural variations on the optical and electronic properties of eumelanin-inspired small molecules. Journal of Materials Chemistry C, 4(18), 3995-3999.
Crossref
 
Seppa, H. (2001). Superconducting transition-edge bolometer in a resistive and in an inductive mode. IEEE transactions on applied superconductivity, 11(1), 759-761.
Crossref
 
Sheliakina, M., Mostert, A. B., & Meredith, P. (2018). Decoupling ionic and electronic currents in Melanin. Advanced Functional Materials, 28(46), 1805514.
Crossref