^aSpin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture Faisalabad 38040, Pakistan

^bDepartment of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia

^cResearch Center for Advanced Materials Science (RCAMS), King Khalid

University, Abha 61413, P. O. Box 9004, Saudi Arabia.

^dPhysics Dep., Faculty of Science, King Khalid University, P. O. Box 9004, Abha, Saudi Arabia.

Physical features of transition metal (TM) doped lead selenide, Pb1-xCrxSe, Pb1-xCoxSe and Pb1-xNixSe (x=0% and 25%) have been investigated by ab-inito method. The exchange correlation energy is computed by generalized gradient approximation (GGA). A direct band gap (Eg) of 0.35 eV has been observed for PbSe. The analysis of spin-resolved electronic band structure (BS) and density of states (DOS) reveal the half-metallic ferromagnetic (HMF) character of doped compounds. In addition, the calculated magnetic moments (μB) of Pb1-xCrxSe, Pb1-xCoxSe and Pb1-xNixSe compounds are found to arise due to doped transition metals and confirmed by 3D spin-polaized iso-surface density plots. The optical features including optical conductivity σ(⑴), absorption coefficientα(⑴), extinction coefficient k(⑴), refractivity R(⑴), dielectric function and refractive index n( ⑴) have been calculated to envisage the optical response of given materials. Further, the BoltzTrap code has been implemented to probe the thermoelectric characteristics in term of power factor (PF), Seebeck coefficient (S), thermal and electrical conductivity. The outcomes of calculations divulge that Pb1-xXxSe (X=Cr, Co, Ni) would be suitable candidates for both optoelectronics and thermoelectric applications.