Investigation of structural, electronic, and optical properties of zintl phase of Ba3In2As4: A DFT study for optoelectronic application

[Display omitted] •The Zintl Phase of Ba3In2As4 is investigated with the help of first-principles calculations.•The electronic properties are investigated with the help of GGA-PBE and HSE06 functional.•The material is found a suitable candidate for optoelectronic applications. The physical properties of Zintl phase of Ba3In2As4 are investigated by employing first-principles calculation. The optimized lattice parameters are found as, a = 13.79 Å, b = 11.09 Å, and c = 7.20 Å. The material possesses a band gap of 0.66 and 1.58 eV as investigated by using GGA-PBE and HSE06 functional, respectively. Both functional show that the material possesses the direct band gap nature. The density of states was investigated to identify the orbital participation in the valence and conduction band. The PDOS shows that the contribution of the p-orbital is greater than s and d-orbitals. The optical properties of the material are also investigated in detail. The reflectivity and the refractive index have been observed to have a static value of 0.36 and 4.03, respectively. The material can be utilized in optoelectronic devices due to the direct band gap nature.