Abstract
In this study, we have examined the structure, electronic, optical and thermoelectric properties of BaMg2X2 (X=N, P, As, Sb, Bi) compounds by density functional theory. The energy band gap decreases by replacing the pnictogen elements (N to Bi), while all the compounds show semiconducting nature having mix direct (?-?) and indirect (?-M) band gaps with values in the range (2.49-0.90 eV) and are well in good agreement with other calculations. Strong hybridization between X-s/p and Ba-f/d states present among valence and conduction bands is necessary for electrical transport. The static value of the reflectivity R(0) and real part of dielectric function epsilon (1)(0) vary inversely with the energy band gap (E-g). The thermoelectric properties are studied through BoltzTraP code in the temperature range between 300 and 800 K. All the compounds are P-type thermoelectric materials because the hole carriers dominate the electronic transport.