Abstract
The synthesis of Nb4S3, a previously undiscovered binary sulfide, was achieved using Nb3Br7S as a precursor. Its structure is composed of Nb6S triangular prisms arranged in a polar (Imm2) configuration, with sulfur atoms lying in channels along the a axis. Electrical resistivity measurements and density functional theory calculations were used to determine that Nb4S3 is metallic and therefore a polar metal, with metallic bands occupied by electrons with primarily niobium character. The electrons near the Fermi level are so closely associated with the niobium sublattice that the sulfur atoms have positive Born effective charges, indicating that the electrostatic interactions between sulfur atoms are unscreened. Calculations of the dependence of the electron density on the sulfur atomic positions confirm that the metallic electrons do not screen the dipole-dipole interactions between sulfur atoms, which allows polarity and metallicity to coexist in Nb4S3. These findings suggest that applied electric fields might be able to reverse the polarity of thin films of Nb4S3.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.