Adsorption behaviour of sulfisoxazole molecules on tricycle arsenene nanoribbon - a first-principles study

The density functional theory framework is used to study geometry and electronic properties of pristine tricycle arsenene nanoribbon (T-AsNR) and Ga substituted T-AsNR. The stable geometry of both T-AsNR is ensured based on the formation energies. The obtained formation energies for T-AsNR and Ga-substituted T-AsNR are -4.462 and -4.512 eV/atom, respectively. Also, the band gap is calculated to be 0.635 and 0.212 eV, respectively for pristine and Ga substituted T-AsNR, which are semiconductors. Furthermore, T-AsNR is used as a base substrate to adsorb sulfisoxazole in the aqueous medium. Moreover, the adsorption of sulfisoxazole on both T-AsNR possesses chemisorption. Besides, the adsorption energy at the valley site of T-AsNR and Ga-substituted T-AsNR are -6.313 eV and -6.346 eV. The average energy gap variation for Ga-substituted T-AsNR was highest at the top site and is about 174.06%, whereas the pristine one showed 6.93 %. The change in the electronic properties of T-AsNR is observed with regard to band structure, electron density, and density of states spectrum. Thus, the outcome suggests that T-AsNR is a prominent adsorbing medium of sulfisoxazole in contaminated water. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The density functional theory was used to study the geometry and electronic properties of pristine tricycle arsenene nanoribbon and Ga-substituted arsenene nanoribbon. Both are found to be semiconductors with the potential to adsorb sulfisoxazole, exhibiting chemisorption. The electronic properties of the Ga-substituted nanoribbon showed a significant change compared to the pristine one.