Tellurium cluster (Te8) induced tuned electronic properties of boron nitride sheet: A first principle study

Systematic density functional theory (DFT) calculationshave been performed to explore the interaction energetics, and electronic properties of Te8 cluster adsorbed on the h-BN surface. The interaction of Te8 cluster with BN sheet is due to weak Van-der-Waals forces at a distance of 4.33A. The h-BN exhibits a wide band gap semiconducting nature with tuneability of band gap from 4.78 to 1.96 eV, with adsorption of Te8 cluster. HOMO-LUMO gap, density of states (DOS), projected density of states (PDOS) plots and electron charge density difference are also reported.Systematic density functional theory (DFT) calculationshave been performed to explore the interaction energetics, and electronic properties of Te8 cluster adsorbed on the h-BN surface. The interaction of Te8 cluster with BN sheet is due to weak Van-der-Waals forces at a distance of 4.33A. The h-BN exhibits a wide band gap semiconducting nature with tuneability of band gap from 4.78 to 1.96 eV, with adsorption of Te8 cluster. HOMO-LUMO gap, density of states (DOS), projected density of states (PDOS) plots and electron charge density difference are also reported.