TY - JOUR

T1 - Modelling of dielectric properties of non-linear optic materials based on linear molecules

AU - Bulatov, V. Yu

AU - Smirnov, M. B.

AU - Sukhomlinov, S. V.

N1 - Funding Information: Authors acknowledge the financial support from the Russian Foundation for Basic Research (RFBR) 18-03-00750. Publisher Copyright: © 2019 Published under licence by IOP Publishing Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/3/25

Y1 - 2020/3/25

N2 - Dependence of polarizability (LP) and hyperpolarizability (HP) of linear oligomers on the number of monomers in the chain is analyzed. A critical review of previous studies revealed two main issues. Firstly, the specific (per one chain unit) values of both LP and HP monotonously increase along with the chain length, and secondly, both dependencies approach the limit values in sufficiently long chains. A model describing such behavior is proposed. The model parameters are LP and HP of an isolated chain unit and a cross-term, which couples the dipole moments of neighboring units. These parameters have a clear physical meaning. It is shown that the theoretical predictions provided by the model agree well both with the results of accurate quantum-mechanical calculations and with experimental data.

AB - Dependence of polarizability (LP) and hyperpolarizability (HP) of linear oligomers on the number of monomers in the chain is analyzed. A critical review of previous studies revealed two main issues. Firstly, the specific (per one chain unit) values of both LP and HP monotonously increase along with the chain length, and secondly, both dependencies approach the limit values in sufficiently long chains. A model describing such behavior is proposed. The model parameters are LP and HP of an isolated chain unit and a cross-term, which couples the dipole moments of neighboring units. These parameters have a clear physical meaning. It is shown that the theoretical predictions provided by the model agree well both with the results of accurate quantum-mechanical calculations and with experimental data.

UR - http://www.scopus.com/inward/record.url?scp=85082984129&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/1482/1/012029

DO - 10.1088/1742-6596/1482/1/012029

M3 - Conference article

AN - SCOPUS:85082984129

VL - 1482

SP - 012029

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

SN - 1742-6588

IS - 1

M1 - 012029

T2 - 21st Russian Youth Conference on Physics of Semiconductors and Nanostructures, Opto- and Nanoelectronics, RYCPS 2019

Y2 - 25 November 2019 through 29 November 2019

ER -