Abstract
Summary
The bi‐alkali pnictogens XY2Z (X and Y = Li, Na, K, Rb, Cs and Z = N, P, As, Sb, Bi) have attracted great attention for modern device applications. However, less effort has been paid to comprehensively investigate the physical properties of most of the compounds that belong to this family. In this work, the structural parameter such as bulk modulus, bond length and lattice constants of these compounds are calculated by suitable Poirier‐Tarantola equation of state. All these compounds show semiconducting nature, with a gap energy range from narrow to the wide band gap. The calculated results of band gap are also comparable with experimental and other theoretical results. The Z anion character is dominant in the valence band, whereas the conduction bands mostly have mixed contributions of ionic states. Anion variations (N to Bi) induces prominent variations in the optical properties. Prominent values of the entire optical responses lie in the visible to ultraviolet energy region indicate that these compounds can be used in electro‐optical and optoelectronic devices.