Ceramics are well known materials due to their outstanding high temperature thermal stability, hardness, and corrosion resistance [1,2]. Although, they are widely used in device applications, the brittleness and electronic insulation of ceramics still present challenges to industry user [3]. Metals are good conductors, malleable, and ductile at ambient temperatures, but they cannot perform well in harsh atmospheric conditions [2,3]. In light of these alarming issues, researchers are attempting to bridge this gap using MAX phase materials [1,4]. Initially, the MAX phase material was emerged in 2011 with the successful synthesis of titanium carbide (Ti₃C₂T_x) using a top-down selective etching method [[1], [2], [3], [4], [5]]. These materials are ternary carbides or nitrides compounds with unique arrangement of M, A & X as: M_n+1AX_n [2,4,6], whereas M represents transitional elements, X is generally nitrides or carbides, and A refers to an A-group elements [4,7]. The molecular structure of the MAX phases usually depends on value of n. i.e., M₂AX, M₃AX₂, & M₄AX₃ etc. [8,9]. MAX phase materials are a unique blend of ceramics and metal, they exhibit excellent mechanical, electronic, thermal, optical, as well as other favorable physical properties [8,10]. Recently, researchers are putting their best effort to explore the remarkable physical and other properties of MAX phase materials [11,12]. Additionally, MAX phase materials can form Ohmic contacts in semiconductors that allow easily manufactured high-quality nanoelectronics devices. The zeta potential of MAX phase materials lies in the energy range of (−40 to −80) eV, which indicates colloidal stability and creates favorable conditions to synthesize thin films [13,14]. Based on these materials’ structural, electronic, magnetic, optical, thermal, mechanical properties, they can be used in the field of devices application [14]. The sensibly tailoring materials are also crucial to know the best potential and their applications [15]. The sensile tailoring materials are formed using (Ti) atom in place of M; (Ge & Si) atoms in place of A; and (C) atom in place of X in the general formula M_n+1AX_n (where n = 2) of MAX phase materials. They are named as Ti₃GeC₂ and Ti₃SiC₂ MAX phase materials.

Despite extensive studies on the synthesis, electronic, mechanical, and phonon properties of these MAX phase materials [[15], [16], [17], [18], [19]], there has been no comparative analysis of structural, dynamical, mechanical, electronic, magnetic, and optical properties of Ti₃SiC₂ and Ti₃GeC₂ MAX phase materials. In this study, we explored these properties of Ti₃SiC₂ and Ti₃GeC₂ MAX phase materials using the density functional theory (DFT) method, employing GGA: PBE and GGA: PBE+U functionals through the Vienna ab-initio simulation package (VASP) [20,21] computational software. This study aims to examine physical and other unique properties of considered MAX phase materials. We envision that the outcome of this study can be used in the fields of technological devices on the basis of their electronic, magnetic, mechanical, dynamical, and optical properties. This may open the doors for the construction & fabrication of novel devices in the fields of academia as well as industrial sectors.