THE SELECTION OF PHTHALOCYANINE STRUCTURES FOR THE CREATION OF COMPOSITES WITH CARBON NANOTUBES BASED ON QUANTUM CHEMICAL CORRELATION MODELS FOR PREDICTING THE EFFECTIVENESS OF OPTICAL LIMITERS
Mikhail S. Savelyev1,2, Pavel N. Vasilevsky1, Alexander Yu. Tolbin3, Alexander Yu. Gerasimenko1,2;
1National Research University of Electronic Technology, MIET, Zelenograd, Moscow, Russian Federation; 2I.M. Sechenov First Moscow State Medical University, Sechenov University, Moscow, Russian Federation; 3Institute of Physiologically Active Compounds at the Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS, Chernogolovka, Russian Federation
Abstract
The present study is devoted to the development of materials for protection against laser radiation, in particular for use in devices such as lidars, which are sensitive to high-power light pulses. To address this problem, nonlinear optical materials – composites of single-walled carbon nanotubes (SWCNTs) with phthalocyanine complexes – have been developed. The selection of target structures is based on the use of empirical correlation models, including quantum chemical modeling using the FF-TDDFT method, which takes into account the influence of static electric fields on wave functions when solving the non-stationary Schrödinger equation. This computational approach helps to predict the behaviour of materials under laser irradiation. The key performance metric for the studied materials is the nonlinear absorption coefficient (NLA), which determines the ability of a material to absorb laser energy nonlinearly. For the SWCNT-Fe phthalocyanine composite, the NLA coefficient exceeded 250 cm/GW, and for its original components, it was found to be 100 cm/GW for SWCNTs and 30 cm/GW for phthalocyanine, respectively. For the other two complexes with Co and Ni, the attenuation was lower, which is consistent with the simulation results. The NLA coefficient was determined analytically by solving the radiative transfer equation for the case where the laser beam has a flat top and a threshold effect of optical signal limitation is observed. This study contributes to developing advanced materials that can protect sensitive optical equipment from intense laser radiation while maintaining their operational integrity. The results, in particular, the high NLA coefficients achieved using SWCNT-phthalocyanine composites, are promising for applications requiring reliable laser protection.
Composite fabrication and investigation of its optical properties was supported by the Ministry of Education and Science of the Russian Federation (project FSMR-2024-0003). Investigation of the structure of phthalocyanines and prediction of their properties in accordance with the correlation model was carried out with the financial support of the Russian Science Foundation (grant 21-73-20016).
Speaker
Savelyev M.S.
National Research University of Electronic Technology, MIET
Russian Federation
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