影响电荷载流子量子动力学的非谐晶格环境的粗粒化描述
A coarse-grained description of anharmonic lattice environments affecting the quantum dynamics of charge carriers
AI总结：
本文提出一种描述双稳态环境影响的量子动力学理论，用于刻画晶格柔软且非谐性显著材料中电荷载流子与晶格畸变耦合的输运过程，并揭示其不同于高斯环境的温度依赖性。
摘要：
晶格柔软性对凝聚态体系中电荷载流子动力学具有显著影响，有助于各种性质和功能的出现。典型的例子包括杂化有机-无机钙钛矿卓越的载流子寿命和缺陷容忍性。近期研究表明晶格振动的四次非谐性对此有所贡献。四次非谐性可以通过双阱势来讨论，两个极小值之间的跃迁可以被粗粒化为一个两态跳跃随机过程。这种随机方法通常被用来描述由周围环境中的两态跃迁引入系统的动态涨落。然而，为了研究材料中的电荷输运，不仅需要描述涨落，还需要描述与电荷输运相关的动态晶格畸变。因此，需要一种理论来描述与晶格畸变动力学同时进行的电荷载流子动力学。在本研究中，我们提出了一种理论，用于描述在具有两个稳定态的环境（称为双稳态环境）影响下的量子动力学。该理论以合理的方式描述了双稳态环境所诱导的涨落和耗散效应，并且这些效应表现出与广泛采用的高斯环境不同的温度依赖性。我们从环境动力学的角度给出了这种温度依赖性的物理含义。本研究的结果有望为描述具有晶格柔软性和显著晶格非谐性的材料（例如杂化有机-无机钙钛矿）中的电荷载流子动力学向前迈进一步。此外，这些发现代表了我们在理解和预测及控制这些材料的物理性质和功能方面的一种进步。
英文摘要：
Lattice softness has a significant impact on charge carrier dynamics in condensed matter systems, contributing to the emergence of various properties and functions. Examples include the remarkable carrier lifetimes and defect tolerances of hybrid organic-inorganic perovskites. Recent studies suggest the contribution of quartic anharmonicity of the lattice vibrations. The quartic anharmonicity can be discussed with a double-well potential, and the transition between the two minima can be coarse-grained as a two-state jump stochastic process. Such a stochastic approach is typically employed to describe dynamic fluctuations introduced into a system by two-state transitions in the surroundings. To investigate charge transport in materials, however, it is crucial to describe not only the fluctuations but also the dynamic lattice distortion associated with charge transport. Therefore, there is a need for a theory to describe the charge carrier dynamics proceeding alongside the lattice distortion dynamics. In this study, we present a theory that describes quantum dynamics under the influence of an environment with two stable states, termed a bistable environment. The theory describes the effects of fluctuations and dissipation induced from the bistable environment in a reasonable manner, and the effects exhibit a different temperature dependence than the widely employed Gaussian environment. The physical implication of this temperature dependence is provided in terms of the environmental dynamics. The results of this study are expected to provide a step forward in describing charge carrier dynamics in materials with lattice softness and pronounced lattice anharmonicity, e.g., hybrid organic-inorganic perovskites. Moreover, these findings represent an advancement in our understanding of and capacity to predict and control the physical properties and functions of these materials.
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