First-principles insights on detection of dimethyl amine and trimethyl amine vapors using graphdiyne nanosheets

Abstract

The structural stability and electronic properties of zigzag graphdiyne nanosheet is studied using density functional theory (DFT) technique. The adsorption behavior of dimethyl amine (DMA) and trimethyl amine (TMA) vapor molecules on graphdiyne nanosheet are also investigated with DFT method. The density-of-states (DOS) spectrum gives the perception on charge transfer upon adsorption of DMA/TMA on graphdiyne nanosheet. The energy band gap changes upon the interaction of DMA/TMA vapors on graphdiyne nanosheet. The adsorption of DMA/TMA is studied in terms of Bader charge analysis, band gap, adsorption energy and average energy gap variation. A short recovery time is noticed on graphdiyne sensor upon desorption of DMA/TMA molecules. The most prominent adsorption sites of DMA/TMA on graphdiyne nanosheet are identified at an atomistic level. The interaction of DMA on graphdiyne nanosheet is observed to be more prominent rather than TMA vapor molecules. The findings of the present work clearly support the application of graphdiyne nanosheet for the detection of DMA/TMA vapor molecules.