First principles calculations of the electronic, optical and thermoelectric performance of RbZn1−x NixF3 (x = 0, 0.25, 0.5, 0.75 and 1) alloys

Abstract

First principles investigations of the electronic, optical and thermoelectric performance of RbZn[Formula: see text]Ni[Formula: see text]F3 (x = 0, 0.25, 0.5, 0.75 and 1) alloys are calculated using spin polarized full-potential linear augmented plane wave method, as implemented in Wien2k code. These alloys are found to be stable, ductile and can be formed with ferromagnetic character. RbZn[Formula: see text]Ni[Formula: see text]F3 are found to be insulator alloys with bandgap energy of range 7.02–5.14 eV using the modified Becke–Johnson functional. This gap is decreasing with increasing the Ni concentration in the unit cell. The optical parameters are calculated in the energy range upto 35 eV. The calculated static refractive index values are found directly proportional with the higher concentration of Ni atoms in the alloys. The transport coefficients are calculated using BoltzTrap code. The hole assumes the main charge carriers of the present alloys with p-type-doping for RbZnF3 alloy and n-type-doping for RbZn[Formula: see text]Ni[Formula: see text]F3. The calculated optical and transport coefficient values show promising optoelectronic and thermoelectric applications of the studied alloys.