An In-depth Analytical Approach to Unfold Material-level Insights in Pristine and Platinum-doped MoSe2 Nanosheet During Carbon Monoxide Detection
Indranil Maity, Aheli Majumdar, Suvojit Maity and Indrajit Maity
This article aims to explore and compare the sensing capability of pristine MoSe2 nanosheet (NS) and platinum (Pt)-doped MoSe2 NS towards toxic carbon monoxide (CO) gas. First-principles-based calculations were performed to analyze the adsorption characteristics of CO on pristine MoSe2 (System I) and Pt-doped MoSe2 (System II), utilizing the Gaussian 09W and GaussView 6.0 software packages. Various crucial electrochemical properties, such as binding distance, adsorption energy, Mulliken charge profile, band structure, density of states (DOS), projected DOS (PDOS), electron density difference (EDD), X-Ray Diffraction (XRD) spectra, and several global sensing parameters, were evaluated. System I exhibited better adsorption ability (with an adsorption energy value of -1.981 eV), compared to System II (-0.536 eV). Moreover, System I also demonstrated slightly enhanced sensitivity (up to 99.79%) in comparison to System II (i.e., 99.56%). These results indicate that pristine MoSe2 NS would be a better choice for preparing high-performance CO gas sensor devices in future instead of incorporating foreign Pt dopant.
Keywords: MoSe2 nanosheet, Pt dopant, PDOS, band structure, dispersion correction, EDD, recovery time, XRD