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首页> 外文期刊>Advanced Functional Materials >Anisotropic and Ultralow Phonon Thermal Transport in Organic-Inorganic Hybrid Perovskites: Atomistic Insights into Solar Cell Thermal Management and Thermoelectric Energy Conversion Efficiency
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Anisotropic and Ultralow Phonon Thermal Transport in Organic-Inorganic Hybrid Perovskites: Atomistic Insights into Solar Cell Thermal Management and Thermoelectric Energy Conversion Efficiency

机译：有机-无机杂化钙钛矿中各向异性和超低声子的热传输：太阳能电池热管理和热电能量转换效率的原子学见解

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摘要

Energy-related functionality and performance of organic-inorganic hybrid perovskites, such as methylammonium lead iodide (MAPbI(3)), highly depend on their thermal transport behavior. Using equilibrium molecular dynamics simulations, it is discovered that the thermal conductivities of MAPbI(3) under different phases (cubic, tetragonal, and orthorhombic) are less than 1 W m(-1) K-1, and as low as 0.31 W m(-1) K-1 at room temperature. Such ultralow thermal conductivity can be attributed to the small phonon group velocities due to their low elastic stiffness, in addition to their short phonon lifetimes (<100 ps) and mean-free-paths (<10 nm) due to the enhanced phonon-phonon scattering from highly-overlapped phonon branches. The anisotropy in thermal conductivity at lower temperatures is found to associate with preferential orientations of organic CH3NH3+ cations. Among all atomistic interactions, electrostatic interactions dominate thermal conductivities in ionic MAPbI(3) crystals. Furthermore, thermal conductivities of general hybrid perovskites MABX(3) (B = Pb, Sn; X = I, Br) have been qualitatively estimated and found that Sn- or Br-based perovskites possess higher thermal conductivities than Pb-or I-based ones due to their much higher elastic stiffness. This study inspires optimal selections and rational designs of ionic components for hybrid perovskites with desired thermal conductivity for thermally-stable photovoltaic or highly-efficient thermoelectric energy harvesting/conversion applications.
机译：与能量相关的功能和有机-无机杂化钙钛矿的性能，例如甲基铵碘化铅（MAPbI（3）），在很大程度上取决于它们的热传输行为。使用平衡分子动力学模拟，发现MAPbI（3）在不同相（立方，四方和正交）下的热导率小于1 W m（-1）K-1，低至0.31 W m （-1）在室温下为K-1。这样的超低导热率可归因于低声子群速度，这归因于其低的弹性刚度，以及声子-声子增强导致的短声子寿命（<100 ps）和平均自由程（<10 nm）从高度重叠的声子分支散射。发现在较低温度下热导率的各向异性与有机CH 3 NH 3 +阳离子的优先取向有关。在所有原子相互作用中，静电相互作用主导离子MAPbI（3）晶体的热导率。此外，定性估计了一般杂化钙钛矿MABX（3）（B = Pb，Sn; X = I，Br）的热导率，发现基于Sn或Br的钙钛矿具有比基于Pb或I的钙钛矿更高的热导率。由于其较高的弹性刚度。这项研究启发了钙钛矿杂化钙离子的最佳选择和合理设计，这些组合钙钛矿具有所需的热导率，可用于热稳定的光伏或高效热电能量收集/转换应用。

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  • 来源
    《Advanced Functional Materials》 |2016年第29期|5297-5306|共10页
  • 作者

    Wang Mingchao; Lin Shangchao;

  • 作者单位

    Florida State Univ, FAMU FSU Coll Engn, Dept Mech Engn, Mat Sci & Engn Program, Tallahassee, FL 32310 USA;

    Florida State Univ, FAMU FSU Coll Engn, Dept Mech Engn, Mat Sci & Engn Program, Tallahassee, FL 32310 USA;

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