A family of LixBy monolayers with a wide spectrum of potential applications

Using first-principles calculations and evolutionary structure search, we predict a series of kinetically and thermodynamically stable LixBy monolayers. While the Li2B2 monolayer (metallic) is found to be isotropic, the Li4B8 (metallic), Li2B6 (indirect bandgap semiconductor with a gap size similar to that of bulk Si), and Li2B12 (metallic) monolayers are anisotropic. Notably, the Li2B2 monolayer has a small Poisson's ratio, the Li2B6 monolayer achieves a high hole mobility of 6.8 x 103 cm(2).V-1.s-( 1)(as required for high-speed electronic devices), and the Li2B12 monolayer is auxetic.

Automated summary

Using calculations and search, we predicted a series of stable LixBy monolayers. They exhibit different properties, including metallic, semiconductor, and special characteristics such as small Poisson's ratio and high hole mobility.