Response of Methylammonium Lead Iodide to External Stimuli and Caloric Effects from Molecular Dynamics Simulations
Response of Methylammonium Lead Iodide to External Stimuli and Caloric Effects from Molecular Dynamics Simulations
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DOI：
10.1021/acs.jpcc.6b06416
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发表时间：
2016-07
影响因子：
3.7
通讯作者：
Shi Liu;R. Cohen
中科院分区：
文献类型：
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作者：
Shi Liu;R. Cohen
使用有机金属卤化物钙钛矿（OMHPs）制造的太阳能电池的功率转换效率在短时间内上升到20%以上，使OMHPs成为利用阳光能量的有前途的太阳能材料。由有机分子阳离子和无机晶格组成的混合钙钛矿结构也可能作为材料设计的强大平台，以实现光伏应用之外的功能。以甲基碘化铅（MAPbI3）为例，利用基于第一性原理的全原子分子动力学模拟，探讨了有机金属卤化物钙钛矿对各种刺激的响应。我们发现，在室温下，在未应变的MAPbI3中需要一个大的电场来引入相当大的分子有序。外延应变的MAPbI3分子偶极子更容易受到电场的影响。我们还报道了MAPbI3的各种热量效应。对绝热变化进行了估计。
The power conversion efficiency for solar cells fabricated using organometal halide perovskites (OMHPs) has risen to more than 20% in a short span of time, making OMHPs promising solar materials for harnessing energy from sunlight. The hybrid perovskite architecture that consists of organic molecular cations and an inorganic lattice could also potentially serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. Taking methylammonium lead iodide (MAPbI3) as an example, we explore the response of organometal halide perovskites to various stimuli, using all-atom molecular dynamics simulations with a first-principles-based interatomic potential. We find that a large electric field is necessary to introduce a sizable molecular ordering at room temperature in unstrained MAPbI3. Molecular dipoles in epitaxially strained MAPbI3 are more susceptible to an electric field. We also report various caloric effects in MAPbI3. The adiabatic thermal change is estimated d...