A novel two-dimensional carbon allotrope with tunable bandgap

School of Physics, Frontiers Science Center for New Organic Matter, Nankai University - TianJin, 300071, China

Received: 7 August 2025
Accepted: 24 October 2025

Abstract

Carbon allotropes hold significant potential in diverse applications such as catalysis, energy storage, and semiconductor devices due to their flexibility in atomic/electronic configurations. In recent years, exploring novel carbon materials with unique electronic and optical properties has become a research hotspot. In this study, we reported a new two-dimensional carbon allotrope, 2D-TCH, synthesized via nanocluster assembly of Truncated Cuboctahedron (TCH) units. The material exhibits an orthorhombic lattice (Pnma symmetry) with hybrid bonding, and its dynamics, mechanical and thermodynamics stability is confirmed by phonon dispersion, Born-Huang criteria and molecular dynamics simulationsis. Using first-principles calculations, we investigated its electronic and optical properties, revealing a tunable bandgap. It is noteworthy that both electric fields and mechanical stress can exert influence on the electronic band structure of 2D-TCH, consequently modulating its optical properties. Our work demonstrates the potential of nanocluster-based assembly strategies for designing functional 2D carbon materials, offering applications in flexible electronics, strain sensors, and energy-efficient devices.