Modification of the optoelectronic properties of pentamaterials by the adsorption of small molecules

Carbon has multiple allotropes with different physical-chemical properties and a wide range of applications, including the development of new superconducting materials, photo-detectors, solar cells, fuel cells, sensors, photo-catalysts and many more. Most allotropes of carbon are based on the combination of hexagonal and pentagonal structures. In recent years a new allotrope of carbon consisting only of pentagons has been theoretically proposed. This new allotrope is called pentagraphene and forms a two-dimensional structure -similar to the famous Cairo Tessellations-, which gives it a combination of sp2 and sp3 bonds, with a structure that is not completely flat. This gives pentagraphene a particular electronic configuration, highlighting its electronic gap of 3.25 eV. Given the structural and electronic characteristics of pentagraphene, other pentamaterials that can be obtained by substituting one of the carbon atoms for Nitrogen, Boron, Phosphorus or Silicon atoms, have also been studied. Theoretically, it has been shown that some of these new pentamaterials could be stable, both dynamically and thermodynamically, and their Cairo Tessellations-type structure, together with the combination of different atomic species, could provide them with a wide range of physical-chemical properties. Although, the structural and electronic properties of pentamaterials have been explored. Their possibilities as sensors or catalysts have been little studied. Therefore, in this project it is proposed to evaluate the opto-electronic properties of different pentamaterials (CN2, NC2, CP2, PC2, CSi2 and SiC2) by adsorbing small molecules such as CO2, NO2, H2O, H2S, among others, in order to evaluate their potential as possible sensors or catalysts. For this, the opto-electronic properties of the different functionalized pentamaterials will be evaluated within the framework of the density functional theory.

Determine the opto-electronic properties of different pentamaterials functionalized with small molecules

Pentamaterials emerge as one more alternative in the wide range of two-dimensional materials. In this sense, its functionalization with small molecules can modify its opto-electronic properties, opening the doors for the development of new sensors or catalysts. Therefore, the computational evaluation of the opto-electronic properties of new pentamaterials functionalized with small molecules will allow us to evaluate their potential as possible sensors or catalysts, which is a fundamental step for the future development of devices based on pentamaterials.1 Accepted article ISI WOS or Scopues in December 2020, 1 link of the student to the project activities at month 12 of execution.