Abstract
All-inorganic perovskites have gained considerable significance. Despite their superior thermal robustness, poor phase stability has rendered inorganic perovskites adverse. Herein, on the basis of first-principles calculations, we find that the incorporation of rubidium (Rb) and potassium (K) in an appropriate ratio will stabilize CsPbI2Br perovskites considerably, in which the cooperative interactions between Rb/K, I and Br play an important role. Besides, it is verified that 2D orthorhombic CsPbI3 with a thickness of ∼1 nm exhibits outstanding stability, even exceeding the non-perovskite, yellow structure and has a suitable band gap for solar cell applications.
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