Computational screening of two-dimensional substrates for stabilizing honeycomb borophene

Abstract

Honeycomb borophene (hc-B) has received extensive attention due to its potential applications in energy storage, sensors, and superconductivity. However, due to the indecisive kinetic and thermodynamic stability of the freestanding hc-B, its further development is limited. To enhance the stability of hc-B, the substrates engineering is more straightforward and feasible in practice without changing the intrinsic hc-B structure. Herein, steered via first-principle calculations, we perform a computational screening of two-dimensional (2D) substrates for stabilizing the hc-B from the Computational 2D Materials Database. Consequently, we find 8 new candidates with improved stability, whose structural integrity of hc-B is well-maintained. The strong interactions between the hc-B and the substrates play a critical role in the stability enhancement, confirmed by the large binding energy and charge transfer. In addition, the preferential migration pathway of boron atoms on the substrates is restricted by the potential energy surface, benefiting the epitaxial growth of hc-B. Our results suggest that the 2D layered substrates are promising for stabilizing and growing planar hc-B structure, which may facilitate its applications in 2D fields.