Theoretical investigations of asymmetric functionalized Y2C-based MXene monolayers

• Published in: Solid state communications Vol. 372; p. 115303
• Main Authors: Modi, Nidhi, Naik, Yashasvi, Khengar, S.J., Jariwala, P.H., Shah, D.B., Thakor, P.B.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.10.2023
• Subjects: Asymmetric functionalization; Density functional approach; Electronic and optical characteristics; MXene; Structural stability; Work function; Work function; Density functional approach; Structural stability; Asymmetric functionalization; MXene; Electronic and optical characteristics
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2023.115303

In this research work, the structural, electronic, optical characteristics, and the work function of the asymmetric functionalized Y2CTT’ (T, T’ = F, Cl, Br) MXene monolayers have been investigated using the density functional approach. Herein, bare Y2C MXene monolayer is metallic which is functionalized with two different halide atoms. The upper surface of Y2C monolayer is terminated with T halide atom and the lower surface is terminated with T′ halide atom. For the computation of electronic band structure, generalized gradient approximation with PBE functional as well as hybrid functional (HSE06) is employed, which ensures that the Y2CClBr, Y2CFBr and Y2CFCl monolayers are semiconductor with the indirect bandgap of 1.66 eV, 1.81 eV and 1.82 eV. The evaluation of optical properties using the random phase approximation suggests that the Y2CTT’ monolayers start absorption in IR region, exhibits a small absorption in the visible part and a significant absorption in ultraviolet part of the electromagnetic spectrum. Hence, Y2CTT’ monolayers are the promising candidates in photonic devices specifically ultraviolet detectors, ultraviolet radiation absorbers, etc. [Display omitted] •The electronic and optical properties of pristine monolayers are tuned by asymmetric functionalization.•The Y2CClBr, Y2CFBr and Y2CFCl MXene monolayers are energetically, and dynamically and thermally stable confirmed by cohesive energy, phonon dispersion spectra, and AIMD simulation.•Electronic band structure calculations using HSE06 functional confirms that all three monolayers are indirect bandgap semiconductors.•All three monolayers are promising candidates for optoelectronic devices, such as UV absorber, UV detector, etc.