Corrugated Niobene: Stability, Mechanical and Electronic Properties from First-Principles Calculations

Abstract

The growing diversity of two-dimensional (2D) materials has expanded opportunities in electronics, energy technologies, catalysis, and optical applications. Within this landscape, understanding how corrugated architectures accommodate metallic bonding and influence the stability and properties of monoelemental niobium sheets remains an open research direction. Here, we propose a corrugated niobene nanosheet, denoted c-Nb, and investigate its structural, energetic, vibrational, mechanical, electronic, and optical properties using density functional theory simulations. The optimized structure adopts a centrosymmetric P-3m1 symmetry, with six atoms per primitive cell and a geometrical thickness of 4.279 Angstrom. Its cohesive energy of -6.03 eV/atom indicates strong binding relative to isolated atoms, although bulk BCC Nb remains energetically favored by 2.49 eV/atom. The absence of imaginary phonon frequencies along the investigated high-symmetry path and the positive-definite in-plane stiffness matrix support dynamical and mechanical structural stability. Despite its pronounced corrugation, the nanosheet exhibits isotropic in-plane elasticity, with Young's and shear moduli of 43.66 N/m and 13.66 N/m, respectively, and a Poisson's ratio of 0.598. Electronic states near the Fermi level are dominated by Nb 4d orbitals, establishing multiband metallicity. These findings identify a corrugated structural candidate that combines strong cohesion, elastic compliance, and metallic electronic behavior, extending the structural diversity of monoelemental 2D metals and providing a basis for further exploration of niobium nanosheets in electronic and ultraviolet-responsive systems.