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Interaction studies of volatiles from jackfruit on α-phosphorene nanosheet—a DFT outlook

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Abstract

The present report brings out the interaction between the black phospherene nanosheet and volatile organic compounds (VOCs) originating from jackfruit using the first-principles calculation. Using the cohesive formation energy, the stable nature of the phospherene nanosheet is confirmed. The energy band structure provides the insights on the electronic properties of phospherene nanosheet and the energy gap is detected to be 0.59 eV, showing semiconductor nature. Besides, present results reveal the interaction of VOC compounds emitted from jackfruit (during various ripening stages). The adsorption of VOCs on phospherene nanosheet is in the following order isopentyl isovalerate > butyl isovalerate > isopentyl acetate > butyl acetate. The adsorption energy including energy gap, Bader charge transfer, and average energy gap variation clearly signifies the adsorption property of VOC compounds from jackfruit on phospherene nanosheet, which serves as the fingerprint to estimate the jackfruit freshness. Also, by using energy band structure, electron density, and density of states (DOS) maps, the adsorption property of VOC compounds have been explored. The result suggests that phospherene sheets can be used as a sensing material to estimate the quality of jackfruit.

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Funding

This work received financial support from Nano Mission Council (No. SR/NM/NS-1011/2017(G)) Department of Science & Technology, India.

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Authors and Affiliations

  1. School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613401, India

    V. Nagarajan & R. Chandiramouli

  2. School of Chemical & Biotechnology, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613401, India

    R. Keerthi Bhavadharani

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  1. V. Nagarajan
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  2. R. Keerthi Bhavadharani
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  3. R. Chandiramouli
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Correspondence to R. Chandiramouli.

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Nagarajan, V., Bhavadharani, R.K. & Chandiramouli, R. Interaction studies of volatiles from jackfruit on α-phosphorene nanosheet—a DFT outlook. Struct Chem 31, 1851–1860 (2020). https://doi.org/10.1007/s11224-020-01541-9

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