Investigating the Effects of TiO Impurities on the Electronic Properties of Graphene Nanoflakes Using DFT Method

الملخص

Modifying the electronic characteristics of produced graphene allows for the creation of nanoelectronics devices, which are essential for a wide variety of applications. Through the process of chemical doping, graphene nanoflake (GNF) with electronic properties that can be tuned may be successfully produced. We utilised the density function theory (DFT) approach to investigate the GNF with and without various dopants of TiO dimers. This was done because we believed that we might potentially produce electronic characteristics in a GNF by altering the geometrical arrangement of the TiO dimers. In order to create the three different types of TiO dimers, ortho, meta, and para position dimers of titanium and oxygen atoms are used. It has been found that the presence of TiO dimers has a considerable influence on the bandgap values achieved by the GNF structure. According to the findings that we obtained, the electronic characteristics of the GNF are affected by both the arrangement of the TiO dimers that are included inside the GNF and the total amount of GNF dimers that are present.