Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Abstract This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating the electronic and optical properties of inorganic lead halide perovskites CsPbBr3. Herein, from DFT-1/2 we have obtained the direct band gap of 2.36 eV and 3.82 eV for orthorhombic bulk and 001-surface, respectively. The calculated energy band gap is in qualitative agreement with the experimental findings. The bandgap of ultra-thin film of CsPbBr3 is found to be 3.82 eV, which is more than the expected range 1.23-3.10 eV. However, we have found that the bandgap can be reduced by increasing the surface thickness. Thus, the system under investigation looks promising for optoelectronic and photocatalysis applications, due to the bandgap matching and high optical absorption in UV–Vis (Ultra violet and visible spectrum) range of electro-magnetic(em) radiation