Abstract
In this work, the pseudohalide thiocyanate has been demonstrated as a promising alternative to the halide anion to engineer optoelectronic properties of inorganic/organic hybrid perovskites because it exhibits better chemical stability than the halide anion. Previous reports have suggested that the ionic radii and electronegativity of SCN− is close to that of I−; the SCN− doped CH3NH3PbI3 exhibited similar optical properties as pure CH3NH3PbI3. Consequently, it was expected that doping of CsPbBr3 perovskite with SCN− would result in band gap narrowing. Interestingly, the photoluminescent all-inorganic CsPbBr3 perovskite nanocrystals exhibit an abnormal blue shift in optical properties and improvement of the crystallinity when successfully doped by SCN−. Combined experimental and theoretical investigations revealed that doping of the CsPbBr3 perovskite with the rod-like SCN− anion introduced disorder in the crystal lattice, leading to its expansion, and impacted the electronic structure of the perovskite with band gap broadening.
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