Substrate-mediated interactions in borophene nanoribbon systems: implications for lithium storage applications

Abstract

Borophene nanoribbons (BNRs), one-dimensional nanostructures recently synthesized through advanced fabrication techniques, demonstrate significantly enhanced quantum confinement effects relative to their two-dimensional analogues. Through systematic first-principles calculations, we comprehensively investigate the interfacial interactions between BNRs and five distinct metal substrates: Ag(1 1 1), Au(1 1 1), Cu(1 1 1), Al(1 1 1), and Ir(1 1 1). Multiple characterization metrics, including binding energies, electronic band structures, local density of states, electron localization function, and electrostatic potential analysis, are employed to elucidate the fundamental interfacial properties of BNRs/metal hybrid systems. Our computational results reveal that Au and Cu substrates favor the epitaxial growth of BNRs and maintain lower interfacial tunneling barriers. Simulated scanning tunneling microscopy images for these BNRs provide direct experimental validation criteria. Furthermore, in lithium-ion battery applications, these BNR-based systems demonstrate strong lithium adsorption capabilities with binding energies ranging from −0.97 to −1.32 eV and exhibit low diffusion energy barriers across multiple pathways, with respective value of 0.36 eV and 0.41 eV for Au-supported and Ir-supported systems. This study not only provides critical theoretical guidance for the controlled synthesis of BNRs but also highlights their promising potential as advanced electrode materials for rechargeable energy storage systems.