Lattice Engineering Novel 2D Monolayer in Zinc Pnictides.

ABSTRACT: In this work, the structural, electronic, and thermodynamic stabilities in the novel two-dimensional monolayer (2D-ML) structure of IIB-VA zinc pnictides, ZnX (X = As, Sb, Bi), have been systematically investigated via lattice engineering. We utilize the geometries of 3D bulk structures of ZnX in orthorhombic symmetry with space group Pbca(No.61) as parental material to model three different 2D monolayers of ZnX, denoted as 2D-(L1, L2, and L3). Their total relative energies and stabilities have been investigated and compared with the 2D monolayer geometries of tetragonal, hexagonal (planar honeycomb), and wurtzite (puckered honeycomb) symmetries. The spin-polarized density functional theory (DFT) with plane wave basis sets has been employed throughout the calculations, with t

SUBMITTER: Thapa D 

PROVIDER: S-EPMC12593096 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature