Abstract
A series of nanostructures of Zinc Sulfide (ZnS), including the small ZnnSn(n=1–15) clusters, the magic cage-like Zn12S12 and its derivants (Zn12S12-based dimers, trimers, nanowires and monolayer) were systematically investigated by using a first-principles bottom-up calculation. The results show that the Zn12S12 cage-like structure with six isolated four-membered rings (4NRs) and eight six-membered rings (6NRs) has Th symmetry and a large HOMO-LUMO gap, indicating that the Zn12S12 cluster would be ideal building blocks for the synthesis of new cluster-assembled materials. Via the aggregation of Zn12S12, we find that the Zn12S12 cages can bind into various porous materials with different dimensionality by the most stable bonding HH1. Interestingly, all of these cluster-assembled structures are found to be more stable than the individual Zn12S12 cage and rock salt (RS) phase of ZnS. These fascinating findings will be advantageous for promoting the potential applications of the inorganic ZnS-based nanosystems in the new type of electronic nanodevices and high-performance semiconductor materials.
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.
