Abstract
First principles total energy calculations have been applied to describe the ReCN bulk structure and the formation of ReCN monolayers and bilayers. Results demonstrate a strong structural rearrangement in the monolayer due to a reduced dimension effect: an increase in the lattice parameter, accompanied with the contraction of the distance between the C and N planes. On the other hand, a ReCN bilayer has structural parameters similar to those of the bulk. Surface formation energies show that the monolayer is more stable than bilayer geometries. Although bulk ReCN shows a semiconductor behavior, the monolayer ReCN presents a metallic behavior. This metallic character of the ReCN monolayer is mainly due to the d-orbitals of Re atoms.
Highlights
Graphene is a well-known 2D material with outstanding properties, making it one of the most studied materials
A new two dimensional semiconductor has been obtained: black phosphorene. This novel material has been proposed as a strong competitor to graphene since it has a semiconductor behavior, with a band gap that can be modulated by increasing the number of layers[23]
We have described the structural and electronic properties of ReCN in the bulk, as a monolayer and as a bilayer
Summary
Graphene is a well-known 2D material with outstanding properties, making it one of the most studied materials. A new two dimensional semiconductor has been obtained: black phosphorene This novel material has been proposed as a strong competitor to graphene since it has a semiconductor behavior, with a band gap that can be modulated by increasing the number of layers[23]. It can be highly strained without losing its semiconductor character, making it suitable for applications in flexible electronic devices[24]. Since two consecutive tri-layers are not bonded by weak van der Waals forces, it is not possible to obtain 2D ReCN by exfoliation It surely may be grown by techniques such as molecular beam epitaxy, chemical vapor deposition, spray pyrolysis or some other chemical or physical growth techniques. To explore this material deeper, we have carried out first principles calculations to characterize the structural and electronic properties of ReCN in bulk and as a 2D material
Sign-in/Register to view highlights & summary 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.
