TY  - EJOU
AU  - Sajjad, I. 
AU  - Parveen, U. 
AU  - Al-Ghamdi, H. 
AU  - Yaseen, M. 
AU  - Saleem, S. 
AU  - Nasarullah, 

TI  - The GGA-mBJ analysis of Ni modified SrS alloys for magnetic ordering and energy harvesting applications
T2  - Chalcogenide Letters

PY  - 2025
VL  - 22
IS  - 9
SN  - 1584-8663

AB  - Herein, we employed modified Becke-Johson (mBJ) potential based first principles method 
to investigate the structural, optoelectronic, and magnetic properties of pure SrS and Ni 
doped Sr<sub>1-x</sub>Ni<sub>x</sub>S alloys at varying doping concentrations. Formation enthalpy analysis 
predicts thermodynamical stability of resultant alloys. Geometry optimization was 
performed in order to optimize the super cells to obtain ground state energy state. After 
confirming their stability, we investigated their magnetic, electronic, and optical attributes. 
Pure SrS exhibits an indirect band gap of 3.53 eV (which is in good agreement with 
experiments), while nickel doping in SrS results in lowering the bandgap to the range of 
visible light absorption. Ni doping also causes the induction of magnetic moment in crystal 
lattice, transforming the resultant alloys into dilute magnetic semiconductors. The density 
of state (DOS) analysis revealed that d orbital of dopant Ni is mainly responsible for this 
magnetic semiconducting character. The magnetization accounts for 2.0 μB (6.25% lightly 
doped Ni-SrS) up to ~8.0 μB (25% densely doped Ni-SrS). We report ample amount of 
absorbance of visible light for Ni-SrS systems, which is encouraging for future prospects. 
Moreover, for thermoelectric device applications, the figure of merit (ZT~0.75) plots for 
densely (25%) Ni doped SrS show higher values at elevated temperatures. Overall, results 
suggest that Sr<sub>1-x</sub>Ni<sub>x</sub>S alloys are promising candidate for applications in the field of 
thermoelectric generators, optical absorbers, solar cells, and spintronic devices.
KW  - First principles
KW  -  Ni doped SrS
KW  -  Optoelectronics
KW  -  Spintronics
KW  -  FP-LAPW
KW  -  Wien2k
KW  -  Binary compounds

DO  - 10.15251/CL.2025.229.829