Highly enhanced H2S gas sensing and magnetic performances of metal doped hexagonal ZnO monolayer. (July 2017)

• Record Type: Journal Article
• Authors: Zhang, Yong-Hui; Yue, Li-Juan; Gong, Fei-Long; Li, Feng; Zhang, Hao-Li; Chen, Jun-Li
• Is Part Of: Vacuum. Volume 141(2017)
• Page Start: 109
• Page End: 115
• Publication Date: 2017-07
• Subjects: h-ZnO -- Density functional calculations -- H2S -- Sensor; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2017.03.033
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: Understanding the interaction mechanisms of hydrogen sulfite (H2 S) with hexagonal ZnO monolayer (h-ZnO) is important in exploiting h-ZnO-based sensing devices. In this study, the effects of transitional metals on interaction of H2 S with various h-ZnO have been investigated by density functional theory calculations. It was found that the electronic properties of h-ZnO/H2 S systems can be effectively tuned by manipulating the configurations of H2 S molecule on plane surface of the h-ZnO. Transitional metals (Pd, Au, Fe, and Co) doped h-ZnO exhibit much higher adsorption capacity to H2 S compared with their undoped counterparts. The electronic and magnetic behaviors of the h-ZnO can be effectively modulated by the metal dopants and H2 S adsorption. H2 S adsorption does not change the magnetic properties of the nonmagnetic (NM) semiconductors, like Pd-h-ZnO and Au-h-ZnO, as well as the ferromagnetic half metal (FM-HM) of Co-h-ZnO. In contrast, the ferromagnetic metal (FM-metal) Fe-h-ZnO is converted to FM-HM after H2 S adsorption. The results of this research indicate that transition metal doped h-ZnO nanosheets could be utilized as building blocks to design H2 S sensors and magnetic devices. Highlights: Interaction between metal doped hexagonal ZnO monolayer (h-ZnO) and H2 S was investigated by DFT method. Metal doped h-ZnO show high sensitivity for H2 S gas sensor. Metal doped h-ZnO can induce spontaneous magnetization.