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. 2018 Apr 13;9(9):2326–2337. doi: 10.1021/acs.jpclett.8b00572

Figure 1.

Figure 1

Properties of Cs4PbX6 and CsPbBr3. (a) Crystal structures of cubic CsPbX3 and rhombohedral Cs4PbX6 (shown in its primitive cubic cell). (b) Comparison of orbital overlap between the p orbitals of each Br– anion and the s and p orbitals of Pb2+ cations, showing the strong orbital overlap of the [PbBr6]4– clusters in CsPbBr3 and the decoupling in Cs4PbBr6, courtesy of Urko Petralanda. (c) Comparison of the absorption spectra of Cs4PbX6 and CsPbBr3 NCs, showing the large bandgaps and strong excitonic absorption for Cs4PbX6, adapted from ref (13). (d) DFT density of state calculations for CsPbBr3 and Cs4PbBr6, adapted from ref (13).