Nagarajan V, Chandiramouli R
School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613 401, India.
School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613 401, India.
J Mol Graph Model. 2017 Aug;75:365-374. doi: 10.1016/j.jmgm.2017.06.008. Epub 2017 Jun 13.
The electronic and NO adsorption properties of hydrogenated armchair phosphorene nanosheet device is investigated through density functional theory (DFT) and non-equilibrium Green's function method (NEGF). The armchair phosphorene nanosheet is used for the detection of NO gas in phosphorene molecular device. The DOS spectrum demonstrates the change in peak maxima due to transfer of electrons between NO gas and phosphorene base material. The change in the peak amplitude is observed along the valance band as well as in the conduction band in the transmission spectrum of phosphorene device. I-V characteristics support the change in the current upon adsorption of NO gas molecule on phosphorene molecular device. Using formation energy, structural stability of phosphorene nanosheet has been studied. The adsorption properties of NO on phosphorene nanosheet have also been investigated with the help of adsorption energy, Mulliken charge and Bader charge analysis. In order to ascertain the selectivity of NO gas along phosphorene molecular device in the ambient condition, the adsorption behavior of O and CO is also studied. The findings of the present work confirm that phosphorene molecular device can be used as a NO gas sensor and also the influence of Al substitution in phosphorene nanosheet device is explored and reported.
通过密度泛函理论（DFT）和非平衡格林函数方法（NEGF）研究了氢化扶手椅型磷烯纳米片器件的电子和NO吸附特性。扶手椅型磷烯纳米片用于磷烯分子器件中NO气体的检测。态密度谱表明，由于NO气体与磷烯基底材料之间的电子转移，峰值最大值发生了变化。在磷烯器件的传输谱中，沿着价带以及导带都观察到了峰值幅度的变化。I-V特性支持了NO气体分子吸附在磷烯分子器件上时电流的变化。利用形成能，研究了磷烯纳米片的结构稳定性。还借助吸附能、穆利肯电荷和巴德电荷分析研究了NO在磷烯纳米片上的吸附特性。为了确定环境条件下NO气体在磷烯分子器件上的选择性，还研究了O和CO的吸附行为。本工作的研究结果证实，磷烯分子器件可作为NO气体传感器，并且还探索并报道了铝取代对磷烯纳米片器件的影响。
