Abstract
We present the results of a theoretical study of a body-centered-tetragonal (BCT) phase of carbon nitride (CN) with 1:1 stoichiometry using a self-consistent-charge density-functional tight-binding method. This CN phase is highly stable and has a small $c/a$ ratio of 0.34 with complicated N and C dimerization along the c axis. The N atoms form a quasi-one-dimensional polymeric chain structure. Bond lengths as short as $1.16 \AA{}$ between C atoms and $1.11 \AA{}$ between N atoms are obtained along the c axis. However, the bond lengths in the $a\ensuremath{-}b$ plane are considerably longer, yielding only a modest bulk modulus of 243 GPa. We examine the structural and electronic properties to characterize and understand this CN phase.
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.
