Abstract
Zinc oxide, ZnO, can be synthesized into a variety of morphologies including nanowires, nanorods, tetrapods, nanobelts, nanoflowers, nanoparticles, etc., and zinc oxide nanomaterials are promising candidates for nanoelectronics and photonics. Doping in ZnO is one of the most efficient approaches to improve its structure and properties. Here we use the density-functional theory (DFT) to investigate the doping effect of Mn or Co on ZnO. Our calculation results reveal that the transition pressure from the wurtzite (B4) phase to the rocksalt (B1) phase of ZnO decreases with Mn or Co doping, which is consistent with the in situ high-pressure X-ray powder diffraction results from synchrotron radiation. For both Mn and Co doping, the doping effect on different structures of ZnO increases in the order: B1 < intermediate tetragonal structure < intermediate hexagonal structure < B4. This causes the decrease of the transition barrier between B4 and B1, which accounts for the decreased transition pressure of Mn- or C...
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.
