Is the Metallic Phosphorus Carbide (β0‑PC) Monolayer Stable? An Answer from a Theoretical Perspective

• Published in: The journal of physical chemistry letters Vol. 8; no. 4; pp. 747 - 754
• Main Authors: Rajbanshi, Biplab, Sarkar, Pranab
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 16.02.2017
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.6b02986

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.