Effect of alkali metals and superalkali species on electronic properties of graphdiyne with open hexagonal edges

Abstract

In the present work, we study the new two dimensional materials with tunable bandgap and high chemical reactivity via locating the alkali metals and superalkalis (Li, Na, K, Li3O, Na3O, and K3O) on the graphdiyne (GDY) sheets with open hexagonal edges. Our density functional theory (DFT) calculations reveal that the bandgap energy of GDY with a different open zigzag or armchair edges (ZGDY and AGDY) is decreased by interacting with alkali metals and superalkali species. We found that the alkali metals and superalkalis lowered the bandgap energy of AGDY and ZGDY by more than 170% and converted them into the semimetals. Our results also show that the M3O/ZGDY systems show higher chemical reactivity as compared to the other studied systems. Among the studied M(M3O)/ZGDY(AGDY) systems, the maximum binding energy, maximum means static polarisability, minimum bandgap energy, and minimum chemical hardness are related to the K3O/ZGDY complex. Consequently, the K3O/ZGDY is a promising chemically reactive material for applications in various fields such as gas detectors, catalysts in the oxygen reduction reactions, and drug delivery application.