Regulation of the Thermal and Electrical Transport Properties of Large-Pore Borophene Nanoribbons Based on Molecular Surface Adsorption Engineering

Large-pore borophene, a novel two-dimensional (2D) material with exceptional electrical properties and unique electronic structure, shows thermal and electrical potential in nanoribbon configurations due to quantum confinement effects. Surface adsorption is an effective strategy to tune the physicochemical properties of low-dimensional materials due to enhanced electron/phonon scattering effects. In this work, thermal/electric transport behavior of large-pore borophene nanoribbons (LH_ψ) with surface-adsorbed DBHD molecules was systematically investigated by using density functional theory (DFT) combined with nonequilibrium Green’s function (NEGF) method. Asymmetric single-sided adsorption significantly suppresses thermal conductance by enhancing the out-of-plane phonon scattering behavior. Symmetric double-sided π–π stacking plays a dual role: a significant decrease in charge transfer reduces the electrical conductance of LH_ψ/(DBHD) 2 system; double-sided π–π stacking boosts thermal conductance by suppressing out-of-plane vibrations simultaneously to enhance the phonon coherent transport behavior. This work provides a theoretical basis to expand large-pore borophene nanoribbons for the application of thermal and electric properties and functional electronic devices.