Density functional theory-based investigation of hydrogen adsorption on zinc oxide (101¯0) surface: Revisited

摘要: Abstract Density functional theory based calculations with Hubbard correction (DFT + U) were performed to investigate the effects of varying coverage and different adsorption sites on hydrogen (H) zinc oxide (ZnO) ( 10 1 ¯ 0 ) surface. Results show that H top oxygen (O) at low (0.25 monolayer, ML) shifts conduction band below Fermi level narrows gap. These phenomena are attributed charge transfer between surface (Zn) O atoms. On other hand, Zn (0.25 ML) shows an overlapping H, Zn, states while maintaining semiconductor nature system. At high (1.0 ML), a accumulation layer forms, mechanisms govern interactions atoms when adsorbed exclusively or found be similar cases. Lastly, full (2.0 ML), effect is more evident as system retained its semiconducting property. The energy enhanced due reinforced possible attraction properties stability full-coverage explained findings high- low- coverages adsorption. study will aid in understanding interaction ZnO toward further development ZnO's optoelectronic applications.