Abstract
Research progress has been achieved on the influence of transition metal Mo doping and Zn vacancy coexistence on the magnetic and optical properties of ZnO. However, the interstitial H impurity in the Mo-doped ZnO system has been neglected. In this work, first principles were used to calculate the effects of the coexistence of different valence states of Mo and Zn vacancies and interstitial H on the magneto-optical properties of ZnO under the framework of density functional theory. Magnetic results showed that when Mo and Zn vacancies have +6 and 0 valences, respectively, the Zn22Mo6+O24(VZn0) system without interstitial H shows the largest magnetic moment and strongest magnetism. In the doped system, the local electrons of the spin-polarized O-2p orbital behave as acceptors near the valence band maximum, and the itinerant electrons behave as donors near the conduction band minimum. The itinerant electrons of the O-2p orbital adjacent to the Zn vacancy mainly contribute to the magnetic properties of the Zn22Mo6+O24(VZn0) system, and they are most beneficial to the design and preparation of new ZnO-based dilute magnetic semiconductors. Analysis of optical properties found that the Zn22Mo6+HiO24(VZn0) system with interstitial H have the easiest separation of electron–hole pairs, the highest mobility, the longest relaxation time, and the strongest built-in electric field when the Mo and Zn vacancies have +6 and 0 valences, respectively. Therefore, this system has the longest carrier lifetime and best activity. In addition, the absorption spectrum of the Zn22Mo6+HiO24(VZn0) system shows the most remarkable red shift in the visible and near-infrared regions. When pH = 0/7, the Zn22Mo6+HiO24(VZn0) system shows the strongest photocatalytic reduction ability. Given its carrier lifetime and activity, absorption spectrum, and redox ability, the Zn22Mo6+HiO24(VZn0) system is relatively the best for the design and preparation of new ZnO-based photocatalysts.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
