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.

密度泛函理论框架用于研究原始三环砷纳米带 (T-AsNR) 和 Ga 取代的 T-AsNR 的几何和电子特性。基于形成能确保两种 T-AsNR 的稳定几何形状。获得的 T-AsNR 和 Ga 取代的 T-AsNR 的形成能分别为 -4.462 和 -4.512 eV/atom。此外，对于作为半导体的原始和 Ga 取代的 T-AsNR，带隙计算分别为 0.635 和 0.212 eV。此外，T-AsNR 用作基础底物以吸附水性介质中的磺基异恶唑。此外，磺基异恶唑在两种 T-AsNR 上的吸附都具有化学吸附作用。此外，T-AsNR和Ga取代的T-AsNR谷位处的吸附能分别为-6.313 eV和-6.346 eV。Ga 取代的 T-AsNR 的平均能隙变化在顶部位点最高，约为 174.06%，而原始位点为 6.93%。在能带结构、电子密度和态谱密度方面观察到 T-AsNR 电子特性的变化。因此，结果表明 T-AsNR 是污染水中磺基异恶唑的主要吸附介质。