化工学报2018，Vol.69Issue(6)：2380-2387,封2,9.DOI:10.11949/j.issn.0438-1157.20171410
甲胺铅碘钙钛矿物性及制备过程的分子模拟
Molecular simulation of physical properties and preparation of CH3NH3PbI3
摘要
Abstract
Molecular dynamics simulation is used to investigate the structure characteristics and mechanical properties, and to discuss the vapor deposition of MAPbI3on the TiO2substrate under a temperature of 300 K and three precursor compositions of PbI2∶CH3NH3I=1∶2, 1∶1 and 2∶1, respectively. During the preparation processes, three polyhedral groups including PbI4 2? tetrahedra, PbI5 3? pyramids and PbI6 4?octahedra are produced. After classifying their arrangements and analyzing the distribution of CH3NH3+ cations, early CH3NH3PbI3nuclei consisting of well-connected PbIx(x=4, 5 or 6) polyhedral clusters and sufficient amounts of surrounding CH3NH3+cations were identified. The influence on early nuclei from the precursor compositions of PbI2:CH3NH3I were discussed. The results show that the calculated values of elastic modulus is in good agreement with the experimental results. The PbI3?5pyramids dominate over other polyhedral groups during the vapor deposition simulations. Meanwhile, even though the total amounts of polyhedra have a small dependence on the precursor compositions, the populations of the well-connected clusters and the early nuclei decrease rapidly with increasing the PbI2∶CH3NH3I ratio. This is in consistent with the experimental finding which to some degree, adding more CH3NH3I will optimize the device performance.关键词
杂化钙钛矿/分子模拟/结晶/前驱盐配比/太阳能/蒸气沉积法Key words
hybrid perovskite/molecular simulation/crystallization/precursor composition/solar energy/vapor deposition分类
化学化工引用本文复制引用
陈超,赵伶玲,王镜凡..甲胺铅碘钙钛矿物性及制备过程的分子模拟[J].化工学报,2018,69(6):2380-2387,封2,9.基金项目
国家自然科学基金项目(51376045).supported by the National Natural Science Foundation of China (51376045). （51376045）
