Ab-initio study of ReCN in the bulk and as a new two dimensional material

作者：Guerrero Sanchez J; Takeuchi Noboru; Reyes Serrato A^*

来源：Scientific Reports, 2017, 7(1): 2799.

DOI：10.1038/s41598-017-03072-6

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.

• 出版日期2017-6-5