Zuluaga-Hernandez E A, Mora-Ramos M E, Correa J D, Flórez E
Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia.
Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209, Cuernavaca, Morelos, Mexico.
J Phys Condens Matter. 2021 Aug 30;33(45). doi: 10.1088/1361-648X/ac1c2f.
A systematic study of the adsorption of several harmful gases (CO, NO, SO, NHy HS) onto black phosphorene and three different black phosphorene oxides (BPO) is carried out through density functional theory calculations. In general, it is shown that BPOs are more suitable adsorbents than pure black phosphorene. Smaller values of adsorption energy correspond to COmolecules, whilst those exhibiting larger ones are NH, HS, NO y SO. It is found that SOshows the greater difference in electronic charge transfer as well as the longer time of recovery among all species, being an electron acceptor molecule. Besides, it is revealed that physisorption induces changes of different order in the electronic, magnetic and optical responses of phosphorene systems involved. Greater changes in the electronic structure are produced in the case of NO adsorption. In that case, semiconductor nature and magnetization features of black phosphorene band structure become significantly modified. Moreover, a notorious effect of an externally applied electric field on the molecule adsorption onto BPOs has been detected. In accordance, adsorption energy changes with the applied electric field direction, in such a way that the higher value is favored through an upwards-directed orientation of NO y SOadsorbates. Results presented could help to enhancing the understanding of BPOs as possible candidates for applications in gas sensing.
通过密度泛函理论计算，对几种有害气体（CO、NO、SO、NH₃、H₂S）在黑磷烯和三种不同的黑磷烯氧化物（BPO）上的吸附进行了系统研究。总体而言，结果表明BPO比纯黑磷烯更适合作为吸附剂。吸附能较小的值对应于CO分子，而吸附能较大的是NH₃、H₂S、NO和SO。研究发现，SO在所有物种中表现出最大的电荷转移差异以及最长的恢复时间，它是一个电子受体分子。此外，研究表明物理吸附会引起所涉及的磷烯系统的电子、磁性和光学响应发生不同程度的变化。在NO吸附的情况下，电子结构产生了更大的变化。在这种情况下，黑磷烯能带结构的半导体性质和磁化特性发生了显著改变。此外，还检测到外加电场对分子在BPO上的吸附有显著影响。相应地，吸附能随外加电场方向而变化，使得通过NO和SO吸附质向上定向可获得更高的值。所呈现的结果有助于加深对BPO作为气体传感应用潜在候选材料的理解。
