Temperature-Driven Structural Phase Transition in Cspbbr3

HighlightsTemperature-Driven Structural Phase Transitions in CsPbBr3 Aneer Lamichhane• The phase stability and phase transitions of CsPbBr3 are investigated.• Polymorphs such as tetragonal (I4/mcm−140), orthorhombic (Cmcm− 63), and non-perovskite (Pnma−62), which are common in other metal halide perovskites, are absent in CsPbBr3.• Intrinsic anharmonicity keeps the cubic phase stable. Other phases have a weak anharmonicity effect.• Quasi-harmonic approximation produces satisfactory results when studying the temperature-driven phase transition of CsPbBr3.