AI 中文总结
研究非辐射电荷转移过程，基于耦合电子 - 声子动力学量子力学基础，推导高效近似及连续体公式，引入有效保交叉近似，弥合微观与大规模模拟差距，为基于NMP的模型实现提供指导。
AI 中文摘要
非辐射电荷转移过程在众多物理现象中起核心作用，如半导体器件中的可靠性现象。非辐射多声子（NMP）理论虽能描述此类电荷跃迁，但完整量子力学公式计算量过大。本文针对大规模模拟，对基于NMP的模型进行系统且面向实现的处理。从耦合电子 - 声子动力学的量子力学基础出发，推导电荷俘获和发射率的高效近似，引入有效保交叉近似，还推导连续体公式，该框架弥合微观缺陷物理与复杂半导体器件电荷转移过程大规模模拟的差距，同时为实现基于NMP的模型提供实用指导。
英文摘要
Nonradiative charge transfer processes play a central role in a wide range of physical phenomena, including reliability phenomena in semiconductor devices such as bias temperature instability, hysteresis, random telegraph noise, and trap-assisted tunneling. nonradiative multiphonon (NMP) theory provides a physically rigorous framework for describing such charge transitions, but its full quantum-mechanical formulation is computationally too demanding for large-scale simulations. In this work, we present a systematic and implementation-oriented treatment of NMP-based models for practical large-scale simulations. Starting from the quantum-mechanical foundations of coupled electron--phonon dynamics, we derive computationally efficient approximations for charge capture and emission rates and clearly identify the underlying assumptions and validity regimes. In particular, we introduce an effective crossing-preserving approximation that yields fully analytic, numerically stable, and computationally inexpensive transition rates while retaining the essential quantum-mechanical physics. The resulting expressions are therefore well suited for large-scale device simulations, where capture coefficients must be evaluated repeatedly over broad multidimensional parameter spaces. Furthermore, we derive continuum formulations for transitions between localized defect states and extended electronic bands, enabling direct incorporation into semiconductor-device simulations. The resulting framework bridges microscopic defect physics and practical large-scale simulations of charge transfer processes in complex semiconductor devices. At the same time this work serves as a practical guide for implementing physically grounded NMP-based models, providing both a systematic derivation of the underlying theory and a clear guidance on the validity limits.
