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 (β-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 β-PC is reported and hence deserves further explanation. Herein, using first-principles calculations, we have explored the stability and electronic properties of β-PC to resolve this ambiguity. The metallic behavior of β-PC is explained on the basis of electron delocalization involving P and C atoms along a zigzag chain of β-PC. We have also explored the possibility of getting a β-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.

Evidence of antimagnetic rotation in an odd-odd nucleus: The case of 142Eu

“…It was worth noting that if the anisotropy of current distribution was the primary criterion for the existence the AMR bands in the weakly deformed nuclei, there was no reason of observing them in nearly spherical odd-odd nuclei with appropriate orbital occupancy to form the double shears structure. Recently, we had reported the observation of AMR bands in the 143 Eu [Z = 63, N = 79] nucleus [10]. This was the maiden confirmation of such structure outside the A ∼ 100 region.…”

“…In this formalism, a special arrangement of valence particles and holes forms a double shears structure that had π rotational symmetry about the axis of total angular momentum. At the band head these valence particles (holes) were initially aligned in time reversed orbits [6][7][8][9][10]. The high spin states along the band was generated by the simultaneous closing of the two blades of the conjugate shears, produced by the valence particles (holes).…”

“…Analogous to an anti-ferromagnetic substance where one half of the atomic dipole moments are aligned on one sub-lattice and the other half are aligned in the opposite direction on the other sub-lattice in a crystal structure, this phenomenon was termed as antimagnetic rotation and the resulting bands were called antimagnetic rotational (AMR) bands. Till day, the AMR bands were observed in weakly deformed even-even and odd mass nuclei [6][7][8][9][10], but not in an odd-odd nucleus. It was worth noting that if the anisotropy of current distribution was the primary criterion for the existence the AMR bands in the weakly deformed nuclei, there was no reason of observing them in nearly spherical odd-odd nuclei with appropriate orbital occupancy to form the double shears structure.…”

Superconductivity in two-dimensional phosphorus carbide (β0-PC)

“…Growing β 0 -PC on different substrates may also be realized in experiments. In one recent calculation [33], strain was found can modulate the electronic structure and phonon spectrum of β 0 -PC. Here, we want to know the strain effects on the superconductivity, as already known critical for graphene and phosphorene [18,22].…”

“…Later on, few-layer 2D black PC has been synthesized successfully via a novel carbon doping technique [32]. Among all reported 2D PC, only the graphene-like β 0 -PC exhibits metallic character [28,33] and has been testified carefully to be stable in a DFT level [33]. Therefore, it is necessary to verify whether this newly reported phase exhibits superconductivity or not.The calculations are performed at the DFT level, employing the local density approximation and norm-conserving pseudopotentials [34,35] as implemented in the QUANTUM- *…”