卤化物
钙钛矿(结构)
化学
带隙
半导体
光电导性
密度泛函理论
相(物质)
直接和间接带隙
光电子学
热稳定性
光致发光
结晶学
无机化学
计算化学
材料科学
有机化学
作者
Jiangwei Li,Yu Qin,Yihui He,Constantinos C. Stoumpos,Guangda Niu,Giancarlo Trimarchi,Hang Guo,Guifang Dong,Dong Wang,Liduo Wang,Mercouri G. Kanatzidis
摘要
The two-dimensional Ruddlesden–Popper (RP) phases are an important class of halide perovskites with versatile optoelectronic properties. So far, only organic–inorganic hybrid RP phases involving long organic spacers were reported in this class. Here, we report an all-inorganic RP phase lead halide perovskite, Cs2PbI2Cl2 (1, I4/mmm space group; a = 5.6385(8) Å, c = 18.879(4) Å), synthesized by a solid-state method. The compound exhibits a band gap of Eg ∼ 3.04 eV and photoconductivity. We find an anomalous band gap evolution in Cs2Pb1–xSnxI2Cl2 solid solutions. Our combined density functional theory and experimental study supports the thermodynamically stable nature of 1 as a unique ordered phase in the Cs2PbX4 (X = Cl, Br, I) system. The calculations suggest that 1 is a direct bandgap semiconductor with relatively small effective carrier mass along the in-plane direction, consistent with the experimentally observed in-plane UV-light photoresponse. We also demonstrate that 1 is promising for radiation detection capable of α-particle counting. Moreover, 1 shows markedly ambient and thermal stability.
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