The structural, electronic, and optical properties of organic–inorganic mixed halide perovskites CH3NH3Pb(I1−yXy)3 (X = Cl, Br)<xref rid="cpb_27_6_067102fn1" ref-type="fn">*</xref> <fn id="cpb_27_6_067102fn1"> <label>*</label> Project supported by the Financial Support from the “12th Five-Year” Science and Technology Research Project of the Education Department of Jilin Province (Grant No. [2016] 494) and the National Natural Science Foundation of China (Grant No. 21173035). </fn>

The structural, electronic, and optical properties of organic–inorganic mixed halide perovskites CH₃NH₃Pb(I_1−yX_y)₃ (X = Cl, Br)* *

Project supported by the Financial Support from the “12th Five-Year” Science and Technology Research Project of the Education Department of Jilin Province (Grant No. [2016] 494) and the National Natural Science Foundation of China (Grant No. 21173035).

Jiang Miao¹, Deng Naihang¹, Wang Li¹, Xie Haiming^{1, 2}, Qiu Yongqing^{1, 2, †}

(a) The crystal structure of orthorhombic CH₃NH₃PbI₃ with PbI₆ octahedral. (b) The CH₃NH₃PbI₃ unit cell used for modeling. Panels (c)–(d) display the unique arrangements for CH₃NH₃Pb(I_1−yX_y)₃ when y = 0.33 and y = 0.67. Structures visualized with VESTA.