North Carolina State University researchers used computational analysis to predict how the optical properties of the semiconductor material zinc selenide (ZnSe) change when doped with halogen components, and their predictions were confirmed by trial results.Their strategy could speed up the most common way of recognizing and making materials helpful in quantum applications.
Making semiconductors with helpful properties implies exploiting point deserts—locales inside a material where an iota might be absent, or where there are pollutants. By controlling these locales in the material, frequently by adding various components (a cycle alluded to as “doping”), creators can evoke various properties.
“Deserts are undeniable, even in ‘unadulterated’ materials,” says Doug Irving, University Faculty Scholar and teacher of materials science and design at NC State. “We need to connect with those spaces through doping to change specific properties of a material. Yet, sorting out which components to use in doping is time-consuming and hard work. In the event that we could utilize a PC model to foresee these results, it would permit material designers to zero in on components with the best potential. “
“We want to change the properties of a material by interacting with those gaps through doping. However, determining which components to employ in doping takes time and effort. If we could utilize a computer model to predict these results, material engineers would be able to focus on materials with the most potential.”
Doug Irving, University Faculty Scholar and professor of materials science and engineering at NC State
In a proof-of-rule study, Irving and his group utilized computational examination to foresee the result of involving halogen components chlorine and fluorine as ZnSe dopants. They picked these components since halogen doped ZnSe has been widely concentrated yet the basic deformity sciences are not deeply rooted.
The model examined all possible chlorine and fluorine mixtures at deformity locations and accurately predicted results such as electronic and optical properties, ionization energy, and light outflow from the doped ZnSe.
“By taking a gander at the electronic and optical properties of deformities in a known material, we had the option to demonstrate that this approach can be utilized in a prescient manner,” Irving says. “So we can utilize it to look for deformities and connections that may interest us.”
On account of an optical material like ZnSe, altering the manner in which the material retains or produces light could permit scientists to involve it in quantum applications that could work at higher temperatures since specific deformities wouldn’t be as delicate to raised temperatures.
“Past returning to a semiconductor like ZnSe for expected use in quantum applications, the more extensive ramifications of this work are the most thrilling parts,” Irving says. “This is a basic piece that pushes us toward bigger objectives: utilizing prescient innovation to recognize deserts and the key comprehension of these materials that outcomes from utilizing this innovation effectively.”
The results show up in the Journal of Physical Chemistry Letters.
More information: Yifeng Wu et al, Defect Chemistry of Halogen Dopants in ZnSe, The Journal of Physical Chemistry Letters (2022). DOI: 10.1021/acs.jpclett.2c01976
Journal information: Journal of Physical Chemistry Letters
