Functional Materials Group

Functional Materials Group

The Functional Material group was established in A.B. Nalbandyan Institute of Chemical Physics at the end of 2022 in the frame of a project financed by the Scientific Committee Republic of Armenia. The foreign leader is Dr. Hayk Khachatryan from Huawei Finland Research Center. The main goal of the group is to obtain lead-excluded stable perovskites (ABC3) for future PV applications, particularly in solar cells and in LED devices. 

This goal is to be reached through state-of-the-art methods, such as using Machine Learning (ML) algorithms and Density Functional theory (DFT) calculations combined with synthesis. Thus,  instead of just trying to synthesize the most stable perovskites like alchemists did, we are going to use the most modern tools and predict them and only after that check the results with synthesis. 

All the procedure is a big cycle:

1.    Prediction of new stable perovskite composites through Machine Learning (ML) algorithms based on the existing data (publications and collected datasets by other research groups), using only the data from synthesis, then adding theoretically obtained ones. 

2.    DFT analysis of the chosen perovskites, confirmation or rejection of the stability. Characterization of stable ones through DFT calculations as well (band gap energy, crystal parameters, etc).

3.    Synthesis of the chosen and DFT confirmed stable perovskites, characterization, and comparison with the previous data from DFT and ML.  

4.    Using the newly obtained data from DFT and synthesis to train ML algorithms again and obtain more precise data.

Taken into account big variety of perovskites, this working model has a huge potential to be useful not only in solar cells and LED systems but also in many other areas, such as sensing technologies, batteries, supercapacitors, etc.