Unravelling the Mechanical and Superconducting Properties in Borophene with Multicentered Bonds
Dan Sun, Han Liu, Hui Liang, Xianqi Song, Hao Chen, Xin Li, Zeyad Almaghbash, Dan Zhou, Quan Li
Abstract
The multicentered bonds present in planar borophene lead to a more complex structure and richer chemical properties. Herein, we use first-principles calculations to investigate the electronic, mechanical, and superconducting properties of various borophene polymorphs, focusing on the newly synthesized β and β 13 phases. Notably, in order to balance and optimize the electron filling of the valence bond orbitals, the planar borophene structure is composed of a mixture of triangular lattices and hexagonal holes with multicentered bonding, which further enhances the stability of the structure and possesses a rare polymorphic property. The calculations reveal that the independent phases of borophenes, namely, χ 3, β, β 12, and β 13 exhibit significantly enhanced dynamic stability. Compared with χ 3 and β 12, β and β 13 exhibit a higher ideal shear strength, which is attributed in part to the presence of trimer-like motifs and hexagonal motifs within their lattice. Meanwhile, all of these borophene phases exhibit distinct superconductivity, with the superconducting critical temperature of the later synthesized β and β 13 phases reaching 7 K. The significant mechanical and superconducting properties exhibited by these independent borophene structures confer them broader application prospects in electrode materials and energy storage materials.