Compared to bulk metal halide perovskites, low-dimensional nanotubes can accommodate more intense atomic movement and octahedral distortion, leading to prompting the separation and localization of charge between the initial and final states and accelerating quantum coherence loss. Additionally, nonradiative carrier recombination is accompanied by weakened nonadiabatic coupling, which extends their lifetime by an order of magnitude. Common vacancy defects in perovskites act as nonradiative recombination centers, causing charge and energy loss. However, nanotubes and self-chlorinated systems can passivate and eliminate deep-level defects, resulting in a roughly two order of magnitude decrease in the nonradiative capture coefficient of lead vacancy defects. Simulation results demonstrate that the strategy of low-dimensional nanotubes and chlorine doping can provide helpful guidance and new insights for the design of high-performance solar cells.

中文翻译：

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具有从头算分析的用于高性能太阳能电池的金属卤化物钙钛矿纳米管

与大块金属卤化物钙钛矿相比，低维纳米管可以容纳更强烈的原子运动和八面体畸变，从而促使初始和最终状态之间的电荷分离和定位，并加速量子相干损失。此外，非辐射载流子复合伴随着非绝热耦合减弱，这将它们的寿命延长了一个数量级。钙钛矿中常见的空位缺陷充当非辐射复合中心，导致电荷和能量损失。然而，纳米管和自氯化系统可以钝化和消除深能级缺陷，导致铅空位缺陷的非辐射捕获系数降低大约两个数量级。