Study of the Structure and Electronic Properties of the ZnO Monolayer: Density Functional Theory

Abstract

ZnO has received considerable attention since it has promising applications in electronic devices. Although many studies have explored the potential of ZnO as a promising material, the precise role of geometric in ZnO remains unclear. This study deals with the electronic structure of the ZnO monolayer using density functional theory (DFT). The DFT was used to investigate the band structure and density of states of the ZnO monolayer. It is observed that the structural change of ZnO from bulk to monolayer increases the bandgap by 1.84 eV without changes its natural characteristic. Moreover, This study provides information about the properties of the ZnO monolayer and its potential in electronic and magnetic devices application.

A Theoretical Investigation on Nitrogen Dioxide Adsorption on Self-Assembled Monolayer-Functionalized ZnO Monolayer

“…This process resulted in the formation of a honeycomb-like lattice structure. The analysis of Zn-O bond distances revealed a computed value of 1.87 Å, consistent with findings reported in the previous research [11,12]. Furthermore, we functionalized the ZnO ML with a self-assembled monolayer (SAM) of thiol ((3-Mercaptopropyl) trimethoxy silane).…”

“…In this simulation, the adsorption energy of the system is calculated to be -5.26 eV. Contrasting with the adsorption of ZnO onto NO2 without the SAM, the adsorption energy of this system is more negative (more optimal), signifying that the SAM has the capability to enhance the adsorption performance of ZnO towards NO2 [12]. From this observation, it's apparent that during the adsorption process, the SAM structure plays a role that contributes to the increased adsorption energy exhibited by this system.…”

“…Furthermore, we functionalized the ZnO ML with a self-assembled monolayer (SAM) of thiol ((3-Mercaptopropyl) trimethoxy silane). After geometry optimization and self-consistent calculation, we placed the NO2 molecule on the bridge site which is the most optimum site based on previous calculations [12]. After conducting adsorption simulations, an analysis was performed on the geometric structure of ZnOML-SAM-NO 2 , which is observable in Figure 1.…”