DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters

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KÜÇÜK H., BARUĞ İ., Yurt M.

Journal of scientific reports-A (Online), cilt.0, sa.065, ss.17-28, 2026 (TRDizin)

Özet

2d materials occupy a very important place, especially in industrial areas. Graphene is used in many areas through its stable structure, high durability and special electronic structure. The graphene surface is modified by various methods in order to increase the efficiency of the structure according to the working area and to obtain more stable structures in different conditions. In this study, the electronic properties of the doped various boron clusters on graphene were examined using a computational program- DFT and stable structures were observed. The primary reason for choosing boron atoms as the atom to be doped is that the boron atom is as light as carbon. Among the boron cluster, BN (9 ≥ N ≥ 3), the most stable structures are B5 and B6 cluster structures. Only the B3-Gr structure graphene can stand horizontally on the surface. To understand bond type of atoms, the bond properties are calculated with Crystal orbital Hamiltonian population analysis. The vast majority of structures show semiconductor properties while B3-Gr Configuration and B6-Gr structure.