Electronic Structure and Optoelectronic Properties of a New Polymer Series (N-alkyl 2-pyridone dithiophene) PDTs

Abstract

One of the most important factors in life today is energy and how to get it. Different methods are used to develop low-cost, high-performance materials for electrical devices such as solar cells. In this paper, some properties of three polymer materials are investigated. Through the use of UV-visible spectrum, we have been able to discover several properties that help determine the level of materials in terms of electrical and electronic devices. Based on Gaussian 09 software, and geometries of all the studied polymers compounds were fully optimized and established on density functional theory with functional B3LYP, which has evolved very favored in current decades. Several quantum chemical properties were investigated and compared with other polymer properties, such as stiffness, flexibility, electronegativity, bandgap energy, ionization potential, chemical potential, electron back donation and electron transport

Please cite this article as:

Mamand D.M., Rasul T.H., Awla A.H., et al. Electronic structure and optoelectronic properties of a new polymer series (N-alkyl 2-pyridone dithiophene) PDTs. Herald of the Bauman Moscow State Technical University, Series Natural Sciences, 2022, no. 6 (105), pp. 157--173. DOI: https://doi.org/10.18698/1812-3368-2022-6-157-173

References

[1] Oberoi S., Malik M. Polyvinyl chloride (PVC), chlorinated polyethylene (CPE), chlorinated polyvinyl chloride (CPVC), chlorosulfonated polyethylene (CSPE), polychloroprene rubber (CR) --- chemistry, applications and ecological impacts --- I. In: Ecological and Health Effects of Building Materials. Springer, 2022, pp. 33--52.

[2] Sperling L.H. Introduction to physical polymer science. Wiley, 2005.

[3] Seymour R.B., Carraher Jr. C.E. Structure --- property relationships in polymers. Boston, MA, Springer, 2012. DOI: https://doi.org/10.1007/978-1-4684-4748-4

[4] Rose K., Steinbuchel A. Biodegradation of natural rubber and related compounds: recent insights into a hardly understood catabolic capability of microorganisms. Appl. Environ. Microbiol., 2005, vol. 71, no. 6, pp. 2803--2812. DOI: https://doi.org/10.1128/aem.71.6.2803-2812.2005

[5] Shanks R.A., Kong I. General purpose elastomers: structure, chemistry, physics and performance. In: Visakh P., Thomas S., Chandra A., Mathew A. (eds). Advances in Elastomers I. Advanced Structured Materials, vol. 11. Berlin, Heidelberg, Springer, pp. 11--45. DOI: https://doi.org/10.1007/978-3-642-20925-3_2

[6] Hearle J.W., ed. High-performance fibres. Elsevier, 2001.

[7] Saba N., Tahir P.M., Jawaid M. A review on potentiality of nano filler/natural fiber filled polymer hybrid composites. Polymers, 2014, vol. 6, no. 8, pp. 2247--2273. DOI: https://doi.org/10.3390/polym6082247

[8] Mishra A., Bauerle P. Small molecule organic semiconductors on the move: promises for future solar energy technology. Angew. Chem. Int. Ed. Engl., 2012, vol. 51, no. 9, pp. 2020--2067. DOI: https://doi.org/10.1002/anie.201102326

[9] Wang G., Melkonyan F.S., Facchetti A., et al. All-polymer solar cells: recent progress, challenges, and prospects. Angew. Chem. Int. Ed. Engl., 2019, vol. 58, no. 13, pp. 4129--4142. DOI: https://doi.org/10.1002/anie.201808976

[10] Schneider A.M., Lu L., Manley E.F., et al. Wide bandgap OPV polymers based on pyridinonedithiophene unit with efficiency > 5 %. Chem. Sci., 2015, vol. 6, no. 8, pp. 4860--4866. DOI: https://doi.org/10.1039/c5sc01427a

[11] Dou L., Liu Y., Hong Z., et al. Low-bandgap near-IR conjugated polymers/molecules for organic electronics. Chem. Rev., 2015, vol. 115, no. 23, pp. 12633--12665. DOI: https://doi.org/10.1021/acs.chemrev.5b00165

[12] Li G., Zhu R., Yang Y. Polymer solar cells. Nature Photon., 2012, vol. 6, no. 3, pp. 153--161. DOI: https://doi.org/10.1038/nphoton.2012.11

[13] Zhang Y., Chien S.-C., Chen K.-S., et al. Increased open circuit voltage in fluorinated benzothiadiazole-based alternating conjugated polymers. Chem. Commun., 2011, vol. 47, no. 39, pp. 11026--11028. DOI: https://doi.org/10.1039/c1cc14586j

[14] Mamand D. Determination the band gap energy of poly benzimidazobenzophenanthroline and comparison between HF and DFT for three different basis sets. JPCFM, 2019, vol. 2, no. 1, pp. 32--36.

[15] Mamand D. Theoretical calculations and spectroscopic analysis of Gaussian computational examination-NMR, FTIR, UV-Visible, MEP on 2, 4, 6-nitrophenol. JPCFM, 2019, vol. 2, no. 2, pp. 77--86.

[16] Mamand D.M. Investigation of spectroscopic and optoelectronic properties of benzimidazobenzophenanthroline molecule. Fen Bilimleri Enstitusu, 2020.

[17] Calabro M., Tommasini S., Donato P., et al. The rutin/β-cyclodextrin interactions in fully aqueous solution: spectroscopic studies and biological assays. J. Pharm. Biomed. Anal., 2005, vol. 36, iss. 5, pp. 1019--1027. DOI: https://doi.org/10.1016/j.jpba.2004.09.018

[18] Adachi S. Band gaps and refractive indices of AlGaAsSb, GaInAsSb, and InPAsSb: key properties for a variety of the 2--4-μm optoelectronic device applications. J. Appl. Phys., 1987, vol. 61, iss. 10, pp. 4869--4876. DOI: https://doi.org/10.1063/1.338352

[19] Boccard M., Despeisse M., Escarre J., et al. High-stable-efficiency tandem thin-film silicon solar cell with low-refractive-index silicon-oxide interlayer. IEEE J. Photovolt., 2014, vol. 4, no. 6, pp. 1368--1373. DOI: https://doi.org/10.1109/JPHOTOV.2014.2357495

[20] Mamand D.M., Qadr H.M. Comprehensive spectroscopic and optoelectronic properties of BBL organic semiconductor. Prot. Met. Phys. Chem. Surf., 2021, vol. 57, no. 5, pp. 943--953. DOI: https://doi.org/10.1134/S207020512105018X

[21] Orek C., Gunduz B., Kaygili O., et al. Electronic, optical, and spectroscopic analysis of TBADN organic semiconductor: Experiment and theory. Chem. Phys. Lett., 2017, vol. 678, pp. 130--138. DOI: https://doi.org/10.1016/j.cplett.2017.04.050

[22] Elci A., Scully M.O., Smirl A.L., et al. Ultrafast transient response of solid-state plasmas. I. Germanium, theory, and experiment. Phys. Rev., B, 1977, vol. 16, iss. 1, pp. 191--221. DOI: https://doi.org/10.1103/PHYSREVB.16.191

[23] Grigorchuk N.I. Size and shape effect on optical conductivity of metal nanoparticles. Europhys Lett., 2018, vol. 121, no. 6, art. 67003. DOI: https://doi.org/10.1209/0295-5075/121/67003

[24] Hamad T.K. Refractive index dispersion and analysis of the optical parameters of (PMMA/PVA) thin film. Al-Nahrain J. Sci., 2013, vol. 16, no. 3, pp. 164--170.

[25] Waser R. Nanoelectronics and information technology: advanced electronic materials and novel devices. Wiley, 2012.

[26] Webb A. Dielectric materials in magnetic resonance. Concepts Magn. Reson. Part A, 2011, vol. 38, iss. 4, pp. 148--184. DOI: https://doi.org/10.1002/cmr.a.20219

[27] Qadr H.M., Mamand D.M. Molecular structure and density functional theory investigation corrosion inhibitors of some oxadiazoles. J. Bio Tribo Corros., 2021, vol. 7, no. 4, art. 140. DOI: https://doi.org/10.1007/s40735-021-00566-9

[28] Mamand D.M., Awla A., Anwer T.M.K., et al. Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition. Chim. Techno Acta, 2022, vol. 9, no. 2, art. 20229203. DOI: https://doi.org/10.15826/chimtech.2022.9.2.03

[29] Erdogan S., Safi Z.S., Kaya S., et al. A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron. J. Mol. Struct., 2017, vol. 1134, pp. 751--761. DOI: https://doi.org/10.1016/j.molstruc.2017.01.037

[30] Bedair M. The effect of structure parameters on the corrosion inhibition effect of some heterocyclic nitrogen organic compounds. J. Mol. Liq., 2016, vol. 219, pp. 128--141. DOI: https://doi.org/10.1016/j.molliq.2016.03.012

[31] Politzer P., Laurence P.R., Jayasuriya K. Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena. Environ. Health Perspect., 1985, vol. 61, pp. 191--202. DOI: https://doi.org/10.1289/ehp.8561191