title: Is the Metallic Phosphorus Carbide (β0-PC) Monolayer Stable? An Answer from a Theoretical Perspective.
abstract: Phosphorus carbide (PC) has been the subject of major research efforts in recent years. In this regard, very recently, a stoichiometric metallic phosphorus carbide (β0-PC) monolayer has been proposed as locally stable with one lone nonbonding electron in each C atom. Therefore, the ambiguity of coexistence of a nonbonding electron with metallic properties for β0-PC is reported and hence deserves further explanation. Herein, using first-principles calculations, we have explored the stability and electronic properties of β0-PC to resolve this ambiguity. The metallic behavior of β0-PC is explained on the basis of electron delocalization involving P and C atoms along a zigzag chain of β0-PC. We have also explored the possibility of getting a β0-PC monolayer via homogeneous doping of C (P) into phosphorene (graphene) and layer exfoliation of 3D bulk PC with β-InS-like structure, which has been experimentally synthesized.
authors.affiliation: Department of Chemistry, Visva-Bharati University , Santiniketan 731235, India.
authors.forename: Biplab
authors.initials: B
authors.lastname: Rajbanshi
authors.affiliation: Department of Chemistry, Visva-Bharati University , Santiniketan 731235, India.
authors.forename: Pranab
authors.identifier: http://orcid.org/0000-0003-0109-6748
authors.initials: P
authors.lastname: Sarkar