Determination of Structural Properties of Some Important Polymers Used as Interfacial Layer in Fabrication of Schottky Barrier Diodes (SBDs)

Year 2020, Volume: 10 Issue: 1, 225 - 233, 01.03.2020

Çiğdem Bilkan

https://doi.org/10.21597/jist.615541

Cited By: 2

Abstract

In this study, structural, electronic and thermal properties of important polymers such as Perylene (PER), Polypyrrole (PPy) and Polyvinyl alcohol (PVA) commonly used in the production of metal-polymer-semiconductor (MPS) type Schottky Barrier Diodes (SBDs) were determined. Since the opto-electronic properties of the materials depend on the electronic band gap, the High Occupied Molecular Orbital (HOMO) and Low Unoccupied Molecular Orbital (LUMO) energies for the polymeric structures and the gap between of energy levels were calculated. In addition, entropy, heat capacity and total thermal energy values were calculated over a wide temperature range and it was determined how thermochemical properties of polymers were affected with temperature. The obtained results showed that while PER has a planar structure, PPy and PVA has a non-planar structure. PER also has the highest chemical reactivity among the polymers examined with large band gap calculated as 3.03 eV. In addition, thermochemical parameters of all polymers increase with increasing temperature almost as linearly.

Keywords

Schottky Barrier Diodes, Density Functional Theory (DFT), polymers, structural properties, HOMO-LUMO

Thanks

The author would like to thank Dr. Mustafa Tuğfan Bilkan for his help in the calculations and contributions to the study.

References

• Abdullah OG, Aziz SB, Omer KM, Salih YM, 2015. Reducing the optical band gap of polyvinyl alcohol (PVA) based nanocomposite, Journal of Materials Science: Materials in Electronics, 26: 5303-5309.
• Al-Saadi SR, Muthu AA. 2015. Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO–LUMO of midodrine by using density functional methods. Spectrochim Acta Part A, 134: 127–142.
• Balaa Z, Tripathia SK, KumarR, 2015. DFT study of CdS-PVA film, International Conference on Materials Science and Technology (ICMST 2012), IOP Conf. Series: Materials Science and Engineering 73: 1-4.
• Bilkan Ç, 2016. Polimer Arayüzey Tabakalı ve Tabakasız Schottky Engel Diyotların Elektriksel Karakteristiklerinin Karşılaştırılması, Gazi Üniversitesi Fen Bilimleri Enstitüsü, Doktora Tezi (Basılmış).
• Bilkan Ç, Azizian-Kalandaragh Y, Altındal Ş, Shokrani-Havigh R, 2016. Frequency and voltage dependence dielectric properties, ac electrical conductivity and electric modulus profiles in Al/Co3O4-PVA/p-Si structures, Physica B: Condensed Matter, 500: 154-160.
• Bilkan Ç, Azizian-Kalandaragh Y, Sevgili Ö, Altındal Ş, 2019. Investigation of the efficiencies of the (SnO2-PVA) interlayer in Au/n-Si (MS) SDs on electrical characteristics at room temperature by comparison, Journal of Materials Science: Materials in Electronics, 10: 1-10.
• Bilkan Ç, Badali Y, Fotouhi-Shablou S, Azizian-Kalandaragh Y, Altındal Ş, 2017. On the temperature dependent current transport mechanisms and barrier inhomogeneity in Au/SnO2–PVA/n-Si Schottky barrier diodes, Applied Physics A, 123: 560-570.
• Bilkan MT, 2017, 2019. Quantum chemical studies on solvent effects, ligand–water complexes and dimer structure of 2,2ʹ-dipyridylamine, Physics and Chemistry of Liquids, 57:1, 100-116.
• Chakrabarty BS, 2014. Evaluation of optical constants of wide band gap cadmium doped polypyrrole, International Journal of Research in Engineering & Technology, 2: 37-44.
• Chougule MA, Pawar SG, Godse PR, Mulik RN, Sen S, Patil VB, 2011. Synthesis and Characterization of Polypyrrole (PPy) Thin Films, Soft Nanoscience Letters, 1: 6-10.
• Dennington RD, Keith TA, Millam JM, 2008. GaussView 5, Gaussian, Inc.
• Donaldson DM, Robertson JM, White JG, 1953. Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences, 220: 311-321.
• Fleming I, 1976. Frontier Orbitals and Organic Chemical Reactions, Wiley, London.
• Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Jr., Vreven T, Kudin KN, Burant JC, et all, 2004. Gaussian, Inc., Gaussian 03, Revision D.01, Wallingford CT.
• Gaur U, Wunderlich B, 1982. Advanced Thermal Analysis System (ATHAS) Polymer Heat Capacity Data Bank, Computer Applications in Applied Polymer Science, 197: 355-366.
• Gümüş A, Altındal Ş, 2014. Current-transport mechanisms in gold/polypyrrole/n-silicon Schottky barrier diodes in the temperature range of 110–360 K, Materials Science in Semiconductor Processing, 28: 66-71.
• Jenkins AD, Kratochvil P, Stepto RFT, Suter UW, 1996. Glossary of Basic Terms in Polymer Science, 68: 2287-2311
• Joblin C, Salama F, Allamandola L, 1999. Absorption and emission spectroscopy of perylene „C20H12… isolatedin Ne, Ar, and N2 matrices, Journal of Chemical Physics, 110: 7288-7297.
• Kaya A, 2018. Theoretical studies of structural, optic and electronic properties of polypyrrole (PPy) oligomer, Turkish Computational and Theoretical Chemistry, 2: 49-56.
• Mohamad M, Ahmed R, Shaari A, Goumri‑Said S, 2017. Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal, Chemistry Central Journal, 11: 125-134.
• Moraki K, Bengi S, Zeyrek S, Bülbül M, Altındal S, 2016. Temperature dependence of characteristic parameters of the Au/C20H12/n-Si Schottky barrier diodes (SBDs) in the wide temperature range, J Mater Sci: Mater Electron, 28:3987–3996.
• Nakhaei O, Shahtahmassebi N, Rezaeeroknabadi M, Bagheri MM, Mohagheghi MMB, 2012 Synthesis, characterization and study of optical properties of polyvinyl alcohol/ CaF2 nanocomposite films, Scientia Iranica, 19: 1979-1983.
• Yıldırım M, 2017. Determination of Contact Parameters of Au/n-Ge Schottky Barrier Diode with Rubrene Interlayer, Journal of Polytechnic, 20:165-173.
• Zgou H, Bouzzine SM, Bouzakraoui S, Hamidi M, Bouachrine M, 2008. Theoretical study of structural and electronic properties of oligo(thiophene-phenylene)s in comparison with oligothiophenes and oligophenylenes, Chinese Chemical Letters, 19:123–126.