On the impact of adsorbed gas molecules on the anisotropic electro-optical properties of β12-borophene

Abstract

We theoretically study the role of adsorbed gas molecules on the electronic and optical properties of monolayer β₁₂-borophene with {a,b,c,d,e} atoms in its unit cell. We focus our attention on molecules NH₃, NO, NO₂, and CO, which provide additional states permitted by the host electrons. Utilizing the six-band tight-binding model based on an inversion symmetry (between {a,e} and {b,d} atoms) and the Kubo formalism, we survey the anisotropic electronic dispersion and the optical multi-interband spectrum produced by molecule-boron coupling. We consider the highest possibilities for the position of molecules on the boron atoms. For molecules on {a,e} atoms, the inherent metallic phase of β₁₂-borophene becomes electron-doped semiconducting, while for molecules on {b,d} and c atoms, the metallic phase remains unchanged. For molecules on {a,e} and {b,d} atoms, we observe a redshift (blueshift) optical spectrum for longitudinal/transverse (Hall) component, while for molecules on c atoms, we find a redshift (blueshift) optical spectrum for longitudinal (transverse/Hall) component. We expect that this study provides useful information for engineering field-effect transistor-based gas sensors.