Sc 2 CT 2 (T = O, S, F ) MXenes as nanosensors for detection of biomarkers of papaya fruit: first principles modeling and simulation

Abstract Motivated by the recent identification of biomarkers associated with the ripening stages of papaya fruit, we investigate the capabilities of functionalized Sc 2 CT 2 (T=-O,-F,-S) MXenes towards distinct detection of four important volatile organic compounds (VOC)-3-carene, D-limonene, methylbutanoate, and methylhexanoate, emitted by papaya during various stages of ripening. Using first-principles Density Functional Theory (DFT) in conjunction with Non-equilibrium Green’s function (NEGF)method, we compute the sensitivities of these compounds when used as work function, optical and chemiresistive sensors. We find that out of the three, only Sc 2 CS 2 is able to detect and separate the VOCs. We connect this outcome to the geometry of molecular adsorbtion, electronic structure and charge transfer for the VOC-MXene complexes. This work is the first one that proposes a two-dimensional material as potential nanosensor for detection of quality of papaya fruit. Our results demonstrate a bigger scope towards exploration of MXenes as potential sensors for detection of quality of food products, something that has not been done yet.