The stability and electronic properties of Si-doped ZnO nanosheet: a DFT study

Abstract

This work deals with stability, structural and electronic properties of perfect ZnO nanosheet and substiutionally doped ZnO nanosheet with Si are simulated and optimized successfully using density functional theory (DFT) with the help of SIESTA program in the generalized gradient approximation (GGA). The substitution atoms have been replaced on the oxygen site in line and zigzag doping. The stability of perfect ZnO nanosheet and ground state structures of Sin-ZnO (n = 1–6) are studied in terms of binding energy, show that a maximum stabilized of one Si in line doping and two Si in zigzag doping due to the dopant located in the center of nanosheet is a more stable. The electronic properties of ZnO nanosheet and Si-doped are discussed using ionization potential, electron affinity, HOMO–LUMO gap, electronegativity, and hardness. The results showed the presence of silicon atoms substitution expands the bond length with respect to perfect ZnO nanosheets. The obtained values of HOMO and LUMO are slightly different and this suggests that different of position dopant play significant roles on electronic properties and large electron affinity at four silicon atoms doped ZnO nanosheet in two cases that it improved the electron more accepting ability. The study of HOMO-LUMO gap reveals that the gap decreases with the increase in number of Si dopant atoms in ZnO nanosheet. These results global gave molecular electronics important electronic applications and help us to replace some oxygen atoms instead of silicon atoms in ZnO nanosheet.