期刊
PHYSICA B-CONDENSED MATTER
卷 577, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.physb.2019.411808
关键词
N-nitrosodimethylamine; gamma-phosphorene; Cohesive energy; Dynamical stability
资金
- Department of Science & Technology, India [No.SR/NM/NS-1011/2017]
In the proposed research work, the density functional theory (DFT) technique is utilized to explore the interaction behavior of N-nitrosodimethylamine (N-DMA) on gamma-phosphorene material. The geometrical stability of gamma-phosphorene was studied with regard to cohesive energy, and dynamical stability is confirmed with phonon band spectrum. Besides, different preferential interaction sites of N-DMA onto gamma-phosphorene were studied with the support of most important parameters namely, adsorption energy, Bader charge transfer, and average energy gap changes. The influence of humidity on sensing response of gamma-phosphorene towards N-DMA is also studied. We also investigated the sensing response of N-DMA on a and beta-phosphorene sheets. The electronic properties of gamma-phosphorene are investigated with the influence of projected density of states and energy band structure. Further, the negative value of adsorption energy is recorded upon the interaction of N-DMA on gamma-phosphorene, and it varies in the range of 0.135 to 0.597 eV. The findings of the present research work suggest that gamma-phosphorene sheets can be used as an active material for the detection of N-DMA molecules even in humid atmosphere.
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