Affiliation:
1. Bashkir State Pedagogical University named after M. Akmullah
2. Subdivision of the Ufa Federal Research Centre of the Russian Academy of Sciences
Abstract
In this work, a quantum-chemical analysis of the effectiveness of the use of polyarylenephthalides in interface structures is carried out. Quantum chemical calculations are performed for molecular systems, which are model polymer systems of the polyarylene class — polyarylenephthalides. In total, 9 representatives of this class of compounds are considered. Quantum chemical calculations are performed for all molecules using the density functional theory method B3LYP/6-31 +G(d) and such energy parameters as the total energies of the molecules and their negative and positive ions in molecular and optimized ionic geometries; energies of occupied and vacant molecular orbitals; the values of vertical and adiabatic electron affinity and ionization potential, as well as the dipole moment are theoretically estimated.
In this paper, the authors propose an algorithm for processing the results of quantum-chemical calculations based on the analysis of the energy characteristics of the polymer monomer unit, which makes it possible to reveal a certain relationship between the chemical structure of the organic compound and the electronic properties of the metal/polymer interface. The proposed algorithm makes it possible to identify areas of maximum deviation of energy parameters and specific compounds that are of interest for the formation of heterostructures. The correlation of the results obtained using the methods of quantum chemical modeling with the experimental results on the determination of potential barriers at the metal/polymer interface and conductivity along the polymer/polymer interface is shown.
Publisher
Volgograd State University
Reference6 articles.
1. Gadiev R.M., Lachinov A.N., Galiev A.F., Kalimullina L.R., Nabiullin I.R. Vliyanie dipolnogo uporyadocheniya na elektrofizicheskie svoystva granitsy razdela dvukh organicheskikh dielektrikov [The Effect of Dipole Ordering on the Electrophysical Properties of the Interface Between Two Organic Dielectrics]. Pisma v Zhurnal eksperimentalnoy i teoreticheskoy fiziki, 2014, vol. 100, no. 4, pp. 276-280.
2. Yusupov A.R., Rakhmeev R.G., Lachinov A.N., Kalimullina L.R., Nakaryakov A.S., Bunakov A.A. Issledovanie transporta nositeley zaryada cherez granitsu metall – polimer klassa poliarilenftalidov [Investigation of the Transport of Charge Carriers Across the Metal – Polymer Interface of the Polyarylenephthalide Class]. Fizika tverdogo tela, 2013, vol. 55, no. 7, pp. 1392-1395.
3. Lachinov A.N., Vorobeva N.V. Elektronika tonkikh sloev shirokozonnykh polimerov [Electronics of Thin Layers of Wide-Gap Polymers]. Pisma v Zhurnal eksperimentalnoy i teoreticheskoy fiziki, 2006, vol. 176, no. 12, pp. 1249-1266.
4. Berlin Yu.A., Beshenko S.I., Zhorin V.A., Ovchinnikov A.A., Enikolopyan N.S. O vozmozhnom mekhanizme anomalno vysokoy provodimosti tonkikh plenok dielektrikov [On the Possible Mechanism of Anomalously High Conductivity of Thin Films of Dielectrics]. DAN SSSR, Ser. Fizika. Khimiya [Soviet Physics. Doklady], 1981, vol. 260, no. 6, pp. 1386-1390.
5. Johansson N., Lachinov A.N., Stafstr¨om S., Kugler T., Salaneck W.R. A Theoretical Study of the Chemical Structure of the Non-Conjugated Polymer Poly(3, 3’ Phthalidylidene-4, 4’- Biphenylene). Synthetic Metals, 1994, vol. 67, no. 1, pp. 319-322.