Comprehensive analysis of structural, mechanical, electronic, optical, and thermodynamic properties of an alternative semiconductor: Ti2MnCoS2 double half Heusler

Abstract The comprehensive investments of Ti 2 MnCoS 2 Double Half Heusler (DHH) alloy were studied using first-principles calculations. The electronic properties indicate that the Ti 2 MnCoS 2 DHH alloy exhibits semiconductor behavior. The equilibrium lattice parameters are a = b = 5.48 Å and c = 10.96 Å. The band gap values at these parameters are 0.840 eV and 1.007 eV for the GGA and GGA + mBJ approximations, respectively. The bulk modulus values were obtained as 173.4365 GPa, 165.655 GPa, and 169.752 GPa in structural, elastic, and thermodynamic calculations, respectively. These similarities demonstrate the consistency of the calculations for Ti 2 MnCoS 2 semiconductor DHH alloy. The alloy is mechanically stable and ductile with a Poisson’s ratio of 0.281. The optical properties reveal that the material exhibits not only its electronic properties but also interesting characteristics under light, particularly in the visible light region. Thermodynamic calculations confirmed its structural stability under varying pressure and temperature. Elastic calculations determined the Debye temperature to be 543.076 K. Thermodynamic data also showed a value of 582.57 K at 0 GPa and 0 K. The Gibbs energy curve indicates that the Ti 2 MnCoS 2 semiconductor DHH alloy maintains structural stability across different external conditions.