Abstract
Pnictogen-based Zintl compounds have fascinating properties. Nowadays these compounds have gained exceptional interest in thermoelectric and opto-electronic fields. Therefore, in this work the structural, electronic and optical properties of SrZn2 Pn(2) (Pn = N, P, As, Sb, Bi) compounds were studied using state-of-the-art density functional theory. The optimised lattice parameters (a, c, c/a and bond lengths) are consistent with the experimental results. The bulk moduli and c/a showed a decrease when changing the Pnictogen (Pn) anion from N to Bi in SrZn2 Pn(2) (Pn = N, P, As, Sb, Bi). The modified Becke-Johnson potential is used for band structure calculations. All compounds show semi-conducting behaviour except SrZn2 Bi-2, which is metallic. Pn-p, Zn-d and Sr-d play an important role in defining the electronic structure of the compounds. The optical conductivity and absorption coefficient strength are high in visible and ultraviolet regions. These band structures and optical properties clearly show that SrZn2 Pn(2) compounds are potential candidates in the fields of optoelectronic and photonic devices.