HSE03 functional-based DFT screening the multifaceted properties of inorganic halide perovskites ABI3 (a = ca, Ba; BK, Rb) for cutting-edge optoelectronic applications

초록

Halide perovskites have gained immensive focus in diverse scientific and technological domains because of their inherent structural flexibility. Herein, first-principles calculations were carried out within the CASTEP framework using the HSE03 hybrid functional to investigate the structural, electronic, elastic, bond population, and optical properties of ABI(3) (A = Ca, Ba; B = K, Rb) inorganic halide perovskites. All compounds exhibit semiconducting behavior with band gap values of 2.07 eV for CaKI3, 1.63 eV for CaRbI3, 0.936 eV for BaKI3, and 3.202 eV for BaRbI3, while their negative formation energies and phonon dispersion spectra further support the dynamic stability. However, CaKI3 stand out promising candidate based on its favorable dielectric function, high absorption coefficient, and strong optical conductivity. Moreover, mechanically derived parameters from elastic constants (C-11, C-12, and C-44) indicate the mechanical stability and ductility, as demonstrated by their Poisson's ratios (>0.25), Pugh's ratios (>1.75), and adherence with Born criteria. These results suggested that considered ABI(3) (A = Ca, Ba; B = K, Rb) inorganic halide perovskite hold significant potential for modern optoelectronics applications.

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