First-principles prediction of a stable one-dimensional Sn 2 OF 2 nanowire: Ultra-wide-bandgap electronic structure and interface engineering

Abstract One-dimensional (1D) materials derived from quasi-1D bulk compounds provide promising platforms for exploring dimensionality-dependent electronic properties and their regulation. Here, first-principles calculations were performed to systematically investigate the structural stability, electronic properties, carrier transport behavior, mechanical response, and electronic tunability of a 1D Sn 2 OF 2 nanowire derived from its quasi-1D parent structure. The results demonstrate that the isolated Sn 2 OF 2 nanowire exhibits excellent energetic, dynamical, and thermal stability while maintaining an indirect ultra-wide-bandgap semiconducting nature with a HSE06-calculated bandgap of 4.61 eV. Temperature-dependent thermodynamic analyses reveal smooth variations of Gibbs free energy, entropy, and heat capacity, confirming its robust finite-temperature stability, while tensile deformation calculations demonstrate considerable mechanical flexibility and deformation tolerance. Carrier transport analysis based on deformation potential theory reveals nearly balanced ambipolar transport characteristics, governed by the interplay among carrier effective mass, deformation potential, and carrier–phonon coupling. Furthermore, carbon nanotube encapsulation induces localized interfacial charge redistribution and provides conductive carbon frameworks while preserving the intrinsic electronic structure of the nanochain. Multi-chain assembly enables continuous bandgap modulation through enhanced interchain interactions without introducing gap states. These findings establish Sn 2 OF 2 nanowire as stable quasi-1D ultra-wide-bandgap materials and provide insights into the design of tunable low-dimensional electronic materials.