Speaker
Description
The goal of this research is to investigate the structural, optoelectronic, and ther-
moelectric properties of the MXene, M 4 C 3 (M = Sc, Cr, and M n), using Wien2k code,
that is based on density functional theory (DFT). Structural properties and optimization
were calculated using PBE-GGA, PBEsol, LDA, and WC approximation. Based on an
analysis of the phase stabilities of the carbides, it was found that they are energetically
stable, with the following phase stability sequence: Sc 4 C 3 > Cr 4 C 3 > M n 4 C 3 . The
band gap 0.784 eV for Sc 4 C 3 is a good gap, compared to the other MXenes. Using
the BoltzTraP2 code, the transport properties were thoroughly investigated in terms
of electrical conductivity, thermal conductivity, and Seebeck coefficient. The figure of
merit (ZT), which is significant for M 4 C 3 , was used to determine its role in clean energy
applications.
