Physicists from Tomsk State University Rashid Valiev and Gleb Baryshnikov were the first to develop a model that can be used to calculate the efficiency of energy and charge transfer in nanomaterials from first principles. It allows you to calculate how this transfer will be carried out before the synthesis of materials - this will allow you to save on experiments and quickly develop an effective nanodevice.
The article was published in the highly rated Chemical Engineering Journal (Q1) at the Nature Communication level. The model has also been applied to one of the most difficult objects in quantum chemistry - large molecules containing lanthanides. The researchers calculated the model without any experimental measurements or synthesis.
“Even today, modeling the electronic properties of single lanthanide ions is a real challenge for theoretical quantum chemistry. Few people know how to do this. We calculated the efficiency or rate of energy transfer between electronic states of different multiplicity of molecular complexes with lanthanides, which is a unique simulation,”explains Rashid Valiev, senior researcher at the Laboratory of Quantum Mechanics of Molecules and Radiation Processes at TSU.
Further, Valiev explains, there was a question about testing this model. And this was done by researchers from the Harbin Polytechnic University. Chinese colleagues conducted a number of experiments using this model and were even able to develop nanotransducers - special devices that increase the efficiency of energy transfer between donor and acceptor in biophotonic problems.
So the scientists managed to save on the experimental part: instead of buying substances and creating materials, spending money, employees of a Chinese university based on a model created by TSU scientists were able to see in advance exactly how nanomaterials would work more efficiently.
“They took measurements for our model. What we predicted fits very well with experiment. Our model works. In the future, it can be used in the development of design for organic light-emitting diodes - OLED,”adds Valiev.
Scientists will also apply the model not only in the field of biophotonics. Moreover, says Rashid Valiev, with the help of this calculation it is possible to predict the characteristics of any nanodevices, where the process of energy and charge transfer takes place. The work was carried out within the framework of a grant from the Russian Science Foundation.