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Colloidal lead halide perovskite nanocrystals (NCs) have recently emerged as versatile photonic sources. Their processing and luminescent properties are challenged by the lability of their surfaces, i.e., the interface of the NC core and the ligand shell. On the example of CsPbBr 3 NCs, we model the nanocrystal surface structure and its effect on the emergence of trap states using density functional theory. We rationalize the typical observation of a degraded luminescence upon aging or thedoi:10.1021/acsenergylett.8b01669.s001 fatcat:7dxzbiodg5bjpcvvshd3lppaam