Thermoelectric, optoelectronic and magnetic properties of BaLn2ZnO5 (Ln = Eu, Pr, Sm) insulators by GGA/mBJ plus U exchange-correlation approaches

Optoelectronic, magnetic and thermoelectric properties of BaLn(2)ZnO(5) (Ln = Eu, Pr, Sm) insulators are investigated by the full-potential linearized augmented-plane wave (FP-LAPW) method. The electronic results show that the BaLn(2)ZnO(5 )compounds are wide-band-gap insulators and the optical threshold energies are suitable for the ultraviolet detectors and the LEDs. There is an inverse relation between the static dielectric function and the band gap value. The negative values of dielectric function with the high reflectivity are observed in the energy range of 10-12 eV. We find that the magnetic moment at the Ln sites decreases with a decrease in the number of electrons in the f state and the integer value of the total magnetic moment per unit cell confirms the non-metallic nature of BaLn(2)ZnO(5 )compounds. The thermoelectric results by GGA + U show that p-type BaLn(2)ZnO(5)and BaLn(2)ZnO(5 )compounds by 1 x 1022 cm(-3) doping can be used in thermoelectric devices.