Theoretical investigation into the effect of Sulfur impurities on the electronic properties of Graphene using density functional theory

Abstract

Abstract The electrical properties of Graphene (G.Q.D.) are studied in this research using density functional theory (DFT) by pure G.Q.D. and G.Q.D. with one S impurity, G.Q.D. with two S impurity, G.Q.D. with three S impurity graphene is intriguing because it can be adjusted electronically. We employed Graphene as a model to investigate the effect of Sulfur (S) on the electrical properties of G.Q.D. using density functional theory (DFT). Three distinct forms of S generate zinc and oxygen atoms at the ortho, meta, and para positions by changing a G.Q.D. geometry using S. A.G.Q.D. According to our findings, the presence and shape of S substantially impact the band gap values of the G.Q.D. structure. The electrical properties of the G.Q.D. are influenced not only by the amount of G.Q.D. diodes present but also by how the S diodes are arranged within the G.Q.D. We can tailor the bandgap of the G.Q.D. by appropriately doping S. These findings shed light on how chemical doping impacts the electronic characteristics of G.Q.D. and encourages the development of Nanodevices with enhanced electronic performance.