Aniline and chlorobenzene interaction studies on θ-arsenene nanosheet - a first-principles study

Abstract

• The stable θ-arsenene nanosheet (θ-AsNS) exhibits energy band gap of 1.422 eV. • Aniline and chlorobenzene molecules are adsorbed on θ-AsNS base substrate. • Physisorption of aniline and chlorobenzene molecules takes place on θ-AsNS. • The reversibility of θ-AsNS to original state is possible due to physisorption of aniline and chlorobenzene. Recently two-dimensional (2D) materials are used for various applications due to their fascinating properties. One among 2D materials is θ-arsenene nanosheet (θ-AsNS). The stability of θ-AsNS is confirmed and the energy band gap of 1.422 eV is observed indicating semiconductor nature. θ-AsNS is used to adsorb aniline and chlorobenzene vapours. The electronic properties of θ-AsNS get modified due to aniline and chlorobenzene adsorption, which is revealed from the density of states, band structure, and electron density studies. Furthermore, the physisorption nature of adsorption is noticed owing to aniline and chlorobenzene sorption on θ-AsNS. The relative energy gap changes reveal the chemi-resistive nature of θ-AsNS upon aniline and chlorobenzene adsorption. Thus, the outcome opens the gate to deploy θ-AsNS as a new sensing element toward aniline and chlorobenzene vapours.