Pressure-induced band gap engineering and boosted optoelectronic character of halide perovskite TlBaF ₃ : A systematic DFT investigation

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Original abstract

In this research article, we computed the ground realm structural, electrical, and optical properties for the type ABX 3 fluro perovskite composition (TlBaF 3 ). To investigate how exterior stress affects TlBaF 3 perovskite, the CASTEP code was constructed for first-principles DFT calculations in conjunction with USP-plane wave as well as GGA incorporating Perdew Burke Ehrenzorf (PBE) exchange-correlation potential. Our research sought to evaluate these materials’ compatibility and stability for use in optoelectronic devices. We carried out optimization and mechanical simulations to assess material stability. According to the calculated bulk modulus, this compound is mechanically stable. Here, the impact of pressure on TlBaF 3 and its electrical structure has been examined. The compound features a 2 × 2 × 2 supercell and a sturdy cubic pm-3m form. External pressure had a significant impact on TlBaF 3 electrical band structure, changing the partial density of the state and causing it to shift towards the conduction band as well as lowering the band gap and turning it into metal. We found that if photon energy (eV) is applied to the compound, the dielectric function promotes the highest electron transition and absorption rate. Because of its wide band gap, this compound can be utilized in optical lithography lenses or UV filters, it has potential for treating water because it is a fluoride-based perovskites also improved optical qualities and variation in band gap on applying stress make TlBaF 3 a good option for optoelectronic, solar cell and it may be used in many conducting applications like electrodes for batteries.

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