Theoretical study on the structural, electronic, mechanical, vibrational, thermodynamical, and optical properties of the two-dimensional PbC nanomaterials

Abstract

Abstract Two-dimensional structures have attracted attention for application in nanoelectronics and optical devices; then, in this work, we are reporting the predicted physical properties (from first-principles calculations) for the two-dimensional PbC systems. Those physical properties reveal that the PbC monolayers (M-PbCs) in crystallographic planes (111) and (100); moreover, the PbC2 structures (paramagnetic and anisotropic compounds) are thermodynamical, structural, and mechanically stable but energetically and dynamically unstable at T = 0 K. However, the PbC2 non-magnetic (NM) is the most stable system at high temperatures. The M-PbCs exhibit sp 2 hybridization while the PbC2 NM shows sp 3 d 2 hybridization, forming a hexagonal lattice; meanwhile, the strong interaction at the C’s double bond in the PbC2 ferro and antiferromagnetic configurations (MAG) generates a rectangular lattice. These systems are ductile materials; however, the PbC2 (with metallic bonds) is more ductile than the M-PbCs due to the pronounced participation of the Pb 6p-orbitals. The M-PbCs have associated greater values for the hardness (than those for the PbC2 systems), but at high temperatures, the PbC2 MAG exhibits the highest mechanical resistance. The calculated optical data show that the M-PbCs and the PbC2 NM are promising as refractory materials. At the same time, the PbC2 MAG could be helpful in optical and optoelectronic devices capable of operating in the low frequencies of the UV region and in the infrared and visible regions.