MIPT and IBHF RAS: 2D material for flexible optoelectronics

Main article: Polymers

2024: Presentation of organic 2D polymer discharge material for flexible optoelectronics

Material from the discharge of organic 2D-polymers based on special molecules was developed by scientists MIPT and. IBHF RAS MIPT announced this on July 24, 2024. The nanoscale pores in this monolayer material can be easily controlled by molecular design, providing a special combination of stability, elasticity, and band gap. semiconductor The potential application of 2D polymers is the manufacture of flexible and controlled optoelectronics elements.

In recent decades, a number of nanoporous materials have been created that can be used in innovative industries: gas adsorption, heterogeneous catalysis, energy storage, etc. The pore sizes in them vary from 1-100 nanometers, and the specific properties of such materials - sensory, adsorption, catalytic, etc. - are associated precisely with the presence of nanopores.   

There are different formats for creating such materials: the so-called organometallic scaffolds, conjugated microporous polymers, etc. Covalent scaffolds have a unique structure due to the synthesis method, which allows for uniform porosity. Another advantage is that such a structure can be synthesized in 2D and 3D microporous networks. In addition, they are chemically and thermally stable. 

A large selection of monomers allows the pore size and desired properties of the material to be adjusted. As of July 2024, such porous structures are used to separate various gases, such as carbon dioxide and nitrogen, acetylene and ethylene, ethane and methane, ethylene and methane , etc. 

MIPT scientists have discovered that similar 2D polymers can also be used in the field of modern optoelectronics, due to their properties. They studied using calculations and proposed two stable monolayers based on organic F4-TCNQ molecules. 

We analyzed two possible reactions for them: the trimerization reaction to obtain a CTF monolayer and the reaction to form a secondary amine to obtain a CAP monolayer. All reactions show the energy benefit of the final state. The stability of the SAF and CTF monolayers was confirmed by ab initio molecular dynamic modeling at constant temperatures of 400, 600 and 800 K. Moreover, rapid heating to 3000 K with a temperature pitch of 2.15 K/fs did not show significant changes in the atomic structure, - said one of the authors of the study, Doctor of Physics, Associate Professor of the Department of Chemical Physics of Functional Materials of MIPT Dmitry Kvashnin.

Calculations of the electronic properties of the 2D material showed the semiconductor behavior of a monolayer with a band gap of about 1.5 eV.

The data obtained during the study showed the promise of using the proposed monolayers in the field of flexible electronic and optoelectronic devices.