Effect of B and C substitution on the electronic properties of ZnO nanosheet: DFT approach

Abstract

In present work, we studied the electronic and structure properties and stability of Bn and Cn (n=1-6) substitutional doped at O site ZnO nanosheet using the first principles method based on density functional theory (DFT) in the general gradient approximation (GGA) with help of SIESTA package . The stability B and C doped ZnO nanosheet indicate that is negative, implying a stable integration of B and C. We found the HOMO-LUMO gap with the increase in number of dopant atoms substitute doped of ZnO nanosheet the gap decreases. The narrow bandgap indicates that hexagonal doped ZnO nanosheet systems have potential as material for applications solar cells.