Abstract
To investigate the biomarker detection capability of the 2D MoSe2 monolayer as the lung cancer detection sensor, the interaction between the biomarker molecules and the surface of the sensor has been studied by first-principles calculations in three scenarios namely i) pristine MoSe2, ii) Nb-doped MoSe2, iii) Nb-decorated MoSe2 monolayers. In this study, it is proposed that Nb-decorated MoSe2 is a promising biosensor for detecting the two most prominent lung cancer biomarkers in the breath namely 2-butanone (C4H8O) and 1-propanol (C3H8O). The adsorption energy, charge transfer, and the equivalent sensitivity for C3H8O adsorption on Nb-decorated MoSe2 were calculated as −1.907 eV, 0.026e, and 0.14, respectively. Remarkable sensing performance for C4H8O adsorption was observed with an adsorption energy of −1.727 eV, carrying −0.303e from Nb-decorated MoSe2 nanosheet, and enhanced equivalent sensitivity up to 1.24, indicating a much stronger binding between the C4H8O biomarker and Nb-decorated MoSe2.
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