Abstract
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequencies analysis, we predict a new family of two-dimensional materials based on the idea of octet stability: honeycomb lattices of pnictogens (N, P, As, Sb, Bi). The buckled structures of materials come from the sp3 hybridization. These materials have indirect band gap ranging from 0.43 eV to 3.7 eV. From the analysis of projected density of states, we argue that the s and p orbitals together are sufficient to describe the electronic structure under tight-binding model, and the tight-binding parameters are obtained by fitting the band structures to first-principle results. Surprisingly large on-site spin-orbit coupling is found for all the pnictogen lattices except nitrogen. Investigation on the electronic structures of both zigzag and armchair nanoribbons reveals the possible existence of spin-polarized ferromagnetic edge states in some cases, which are rare in one-dimensional systems. These edge states and magnetism may exist under the condition of high vacuum and low temperature. This new family of materials would have promising applications in electronics, optics, sensors, and solar cells.
Highlights
Exploration of unknown phases of materials has been the scientific endeavor for the past decades, and the discovery of new materials can spurt new field of study for both experimentalists and theorists
Using first-principle calculations, we demonstrate the existence of two-dimensional honeycomb monolayer of VA elements, and determine the corresponding structure parameter
We find that the electronic structure obeys the periodic law, as atomic number goes from nitrogen to bismuth
Summary
Exploration of unknown phases of materials has been the scientific endeavor for the past decades, and the discovery of new materials can spurt new field of study for both experimentalists and theorists. Its puckered structure enables the modification of band structure by perpendicular field Another allotrope of phosphorus called blue phosphorus was predicted. The properties of nanoribbons based on these materials are not known well, such as their magnetism These questions are highly nontrivial and worth systematic study. We use first-principle calculation to systematically explore the unknown phase of VA elements in the periodic table Both the structures of bulk and 2D monolayers are optimized and found to be stable. Unlike other types of SOC, on-site SOC is solely determined by atomic orbitals of lattice sites; and on-site SOC does not break time-reversal symmetry, these materials can be good candidate for topological superconductors Electronic structures of both armchair and zigzag nanoribbons of these materials are studied. The appearance of conducting edge states on nitrogen zigzag nanoribbon is a novel and counter-intuitive phenomenon that worth deep investigation
Sign-in/Register to view highlights & summary 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.
