LAUSR

Abstract A new two-dimensional (2D) member in the boron nitride family, haeckelite BN (haeck-BN) is proposed as a nanosensor for the detection of environmental hazardous material, methyl mercury (CH3Hg). Using first principles-based dispersion corrected density functional calculations, we have studied interaction of CH3Hg with haeck-BN to understand its role as toxic gas sensor. The interaction of CH3Hg with haeck-BN is validated by calculating the adsorption energy and electronic density of states (DOS). The change in DOS and work function (WF) upon adsorption of CH3Hg molecules further confirms the sensing ability of haeck-BN. In the pristine form, haeck-BN shows weak interaction towards CH3Hg with adsorption energy of −0.45 eV. To tune the sensing and electronic properties of haeck-BN, we doped haeck-BN with Al, S, Si, and P atoms. The substitutions were found to alter the electronic properties of haeck-BN, turning it from semiconducting to metallic. However, with the substitution of heteroatom, a significant increment in the adsorption energy is observed in the range of −1.9 eV to −3.8 eV. Our finding suggests that haeck-BN can be utilized as a sensor for the detection of hazardous toxins.