Molecular simulation of physical properties and preparation of CH3NH3PbI3

CHEN Chao; ZHAO Lingling; WANG Jingfan

doi:10.11949/j.issn.0438-1157.20171410

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Molecular simulation of physical properties and preparation of CH₃NH₃PbI₃

更新时间：2025-12-10

- Molecular simulation of physical properties and preparation of CH₃NH₃PbI₃
- CIESC Journal Issue 6, Pages: 2380-2387(2018)
- 作者机构：
  
  东南大学能源与环境学院, 能源热转换及其过程测控教育部重点实验室,江苏,南京,210096
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20171410
  CLC： Q021.9
- Online First：05 June 2018，
  
  Published：05 June 2018
- 稿件说明：
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CHEN Chao, ZHAO Lingling, WANG Jingfan. Molecular simulation of physical properties and preparation of CH₃NH₃PbI₃[J]. CIESC Journal, 2018, (6): 2380-2387. DOI: 10.11949/j.issn.0438-1157.20171410.
DOI：

CHEN Chao, ZHAO Lingling, WANG Jingfan. Molecular simulation of physical properties and preparation of CH₃NH₃PbI₃[J]. CIESC Journal, 2018, (6): 2380-2387. DOI: 10.11949/j.issn.0438-1157.20171410. DOI：

摘要

应用分子动力学方法分析了甲胺铅碘晶体的结构特征与机械性质等相关物性，模拟了用蒸气沉积法在TiO2基底上制备甲胺铅碘晶体的过程，探讨了生成的PbI42-、PbI53-和PbI46-多面体的排布方式，结合周围CH3NH3+的分布筛选出满足结构要求的初生晶核，分析了前驱盐配比对甲胺铅碘初生晶核产量的影响。结果表明，在拉伸过程中，甲胺铅碘晶体经历弹性形变、塑性形变以及断裂三个阶段，拟合计算得到的弹性模量与实验值符合较好；大部分初生晶核以PbI53-金字塔的结构存在。前驱盐配比对各系统中PbIx多面体的总含量影响较小，但对其中排布有效的PbIx结构以及初生晶核的产量影响较大，二者产量随着配比PbI2∶CH3NH3I的增加而迅速减小，这一关系与研究者发现的实验现象相符。

Abstract

Molecular dynamics simulation is used to investigate the structure characteristics and mechanical properties

and to discuss the vapor deposition of MAPbI3 on the TiO2 substrate 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 PbI42- tetrahedra

PbI53- pyramids and PbI64- octahedra are produced. After classifying their arrangements and analyzing the distribution of CH3NH3+ cations

early CH3NH3PbI3 nuclei 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 PbI53- pyramids 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.

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