Effect of substitution (Al and P) atoms in ZnO nanosheet on structural and electronic properties

Abstract

We explore the possibility of formation of two different Aln and Pn atoms (n=1-6) are substitute doped of ZnO nanosheet has been investigated based on ab initio density functional theory. We study the effect of Al and P doping on the structural and electronic properties of a ZnO nanosheet. This study explains the effect of several doping on structural and electronic properties. The results indicate that Al and p substituted on the O site. The binding energy of doped system is negative, implying a stable integration of Al and P. We also found that the least energy gap lies in the Al at two atoms either in P at three atoms. These findings demonstrate that ZnO nanosheet doped of Al and P likely to be applied for various applications such as photocatalytic reactions, optoelectronic, solar cells, etc.