Computational investigation of the structural, electronic, optical and thermoelectric properties of T2-Al2MgC2 compound.

In this paper, we report the results of theoretical calculation on the structural, electronic, optical and thermoelectric properties of 2T-Al 2 MgC 2 compound. These properties are investigated through the calculations based on the density functional theory and Boltzmann transport theory. Our calculated structural parameters are in very good agreement with other experimental and theoretical values available in the literature. Studied material has an indirect band gap K Γ − L of 2.579 eV calculated with the Tran-Blaha modified Becke-Johnson exchange (mBJ) potential, which is higher than those obtained with the standard functionals. 2T-Al 2 MgC 2 compound has a wide absorption band from the high energy zone of visible to ultraviolet region. While it shows the transparent properties when the photon energy is lower than 2.579 eV and beyond 25 eV. Considered ternary is a good thermoelectric material with high thermopower and the figure of merit close to unity. At the hole (electron)-doping level of 1 × 10 17 (cm−3), the calculated figure of merit is 0.98 (0.97). Image 1 [ABSTRACT FROM AUTHOR]