The optoelectronic, phonon, structural and thermoelectric attributes of full-Heusler Te₂AcGa alloy: a DFT approach

Purpose To determine the electrical, structural, optical and transport properties calculated using WIEN2k code. Design/methodology/approach By employing the WIEN2k code, we have theoretically examined the physical properties of the full-Heusler Te 2 AcGa alloy. The FP-LAPW technique is utilized for theoretical calculations. Findings An indirect bandgap of 0.42 eV is seen with the GGA potential. An enhancement in bandgap with a value of 0.97 eV is observed with mBJ potential. The density of states is determined to verify the band structure profile. The dynamical and structural stability is attained through the computations. The electron density contour plot is utilized to explore the bonding nature of the compound. Optical properties have been calculated with respective potentials showing significant absorption in the visible region. Furthermore, thermoelectric properties have been evaluated to confirm the potential of Te 2 AcGa for thermoelectric devices. At elevated temperatures, the ZT with mBJ potential obtained a large value of 0.8. Research limitations/implications High absorption and ZT values make the Te 2AcGa alloy have potential for optoelectronic and renewable energy devices. Originality/value In the submitted manuscript, first principle calculations are carried out for the first time to study the structural, dynamic, electronic, optical and thermoelectric properties of the full-Heusler Te 2 AcGa alloy. Modified Becke–Johnson (mBJ) exchange-correlation potential provides very accurate results. The bandgap profiles and related properties are calculated in the present work. The entire work gives useful results of fundamental importance, which can be utilized for the fabrication of optoelectronic and thermoelectric applications.