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Double halide perovskites have outstanding properties for optoelectronic and renewable energy applications. In the present work, we have analszed the structural, mechanical, electronic and optical properties of K 2 BI 6  (B = Ti, Zr and Hf) using the density functional theory. The results show that these perovskites have good mechanical stability. K 2 HfI 6  is a direct bandgap semiconductor with a bandgap of 3.150 eV. K 2 TiI 6  and K 2 ZrI 6  are indirect bandgap semiconductors with bandgaps of 1.828 and 2.515 eV, respectively, but they can be regarded as quasi-direct bandgap semiconductors. They also show good light absorption properties in the ultraviolet–visible wavelength range. These properties make K 2 BI 6  (B = Ti, Zr and Hf) perovskites good candidates for photovoltaic and optoelectronic applications, such as solar cells, photocatalysts and detectors.

The first principle study of structural, mechanical, electronic and optical properties of double halide perovskite K 2 BI 6 (B = Ti, Zr and Hf)