Scientists at Penza State University (PSU) have created and registered a program for calculating the optical band gap of semiconductor nanomaterials. This characteristic is key in the creation of modern electronic devices, from household appliances to medical sensors and gas analyzers.

Semiconductors are divided into narrow-band and wide-band. The former include silicon, germanium, indium antimonide, the latter tin dioxide, zinc oxide, and others. Depending on the width of the band gap, materials can have fundamentally different properties that determine the scope of their practical application. Thus, narrow-band materials have become the basis of modern micro- and nanoelectronics, and wide-band materials are promising for creating sensitive elements of gas sensors and photocatalysts.

“By creating wide—band materials with specified electrophysical and optical properties, we will be able to design devices that will increase the productivity of industrial enterprises, improve the environment, and make medical research more accurate and informative,” said one of the developers of the program, Associate professor of the Department of Nano- and Microelectronics at PSU, Candidate of Physico-Mathematical Sciences Nadezhda Yakushova.

Currently, the optical band gap in semiconductors is determined using various methods, for example, using the Taut diagram. A graph is manually plotted based on data captured by a special instrument, a spectrophotometer. It measures the intensity of the light passing through the sample and reveals its absorption characteristics. Such processing takes a lot of effort and time, in addition, the accuracy of measurements suffers.

The PSU research team automated this process and patented the computer program “Determination of the optical band gap and the energy of the Urbach tail in nanomaterials based on modified wide-band semiconductor oxides.” Now the calculation takes place within a few minutes. At the same time, accuracy has significantly increased due to the reduced role of the human factor.

“We don’t spend a lot of time plotting anymore. We managed to automate this process. But it is worth noting that the main advantage of our proposal is the possibility of using the calculation results to further create photocatalysts with unique properties,” said another participant in the study, Associate professor of the Department of Nano- and Microelectronics at PSU, Candidate of Physico-Mathematical Sciences Andrey Karmanov.

The program was created specifically to develop technology for the production of photocatalytic materials for self-cleaning coatings and filters for water and air purification, but has shown a wider range of applications. Wide-band semiconductor oxides are used in various fields of science and technology, for example, in alternative energy for environmentally friendly hydrogen production, and biomedical applications.

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