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Since the successful synthesis of the MoSSe monolayer, which violated theout-of-plane mirror symmetry of TMDs monolayers, considerable and systematicresearch has been conducted on Janus monolayer materials. By systematicallyanalyzing the LaBrI monolayer, we are able to learn more about the novel Janusmaterial by focusing on the halogen family next to group VIA (S, Se, Te). Thestructural optimizations have been carried out using the FP-LAPW (FullPotential Linear Augmented Plane Wave) basis, as implemented in the ELK usingtb-mBJ exchange correlation potential. Computed structural parameters are ingood comparison with literature reports. Further, optimized crystal structureswere used for computing effect of strain on electronic and thermoelectricproperties using pseudo potential based Quantum espresso code. Dynamicalstability predicts material can withstand strain upto 10% strain. Computedelectronic structure reveals material to be indirect wide bandgap ferromagneticmaterial with magnetic moment 1{\mu}B. With increase in the biaxial tensilestrain the band gap increases. Furthermore, the computed magneto-thermoelectricproperties predicts high Seebeck coefficient of ~ 400 {\mu}V/K and low thermalconductivity of ~ 1.13 X 1014 W/msK in LaBrI which results high ZT of ~ 1.92with 8% strain at 800 K with p-type doping. Thus, present study supports thefact that tensile strain on ferromagnetic LaBrI material can further enhance TEproperties and making it to be a promising material for TE applications athigher temperature.

Enhanced Thermoelectric Properties of 2D Janus Ferromagnetic LaBrI with Strain-induced Valley Degeneracy