Cadmium Zinc Telluride single crystals: development of reactive forcefields to perform molecular dynamics simulations of radiation detector long term reliability/aging

这项提议旨在解决Redlen Technologies目前感兴趣的一个问题。这个问题是**开发数值工具包，可以对通过移动加热法(THM)生长的碲化锌镉(CZT)单晶的可靠性进行模拟。这些晶体用于各种商业产品的X射线和**射线检测。CZT单晶探测器是通过晶体生长、晶体切割、表面机械抛光和化学抛光、金电极表面图案化等工艺制备的。雷德伦发现，除了CZT的表面质量外，CZT**半导体的结晶质量对其辐射探测器的性能也有至关重要的影响。然而，随着时间的推移，内部结构的变化和晶体缺陷的发展仍然是未知的。我们将首先为相关元素(Cd，Zn，Tl，O，H)开发一个新的**反应力场，并根据**经验/实验数据以及量子力学结果来验证这个力场，这是化学**数值模拟的金标准。该力场稍后可用于进行模拟，以确定晶体内部**结构、晶体生长取向、化学成分以及对CZT晶体进行加速老化模拟**，以了解缺陷产生的动力学。

This proposal aims to address a problem of current interest for Redlen Technologies. This problem is the**development of numerical toolsets that can perform simulations on the reliability of cadmium zinc telluride**(CZT) single crystals grown through the traveling heater method (THM). These crystals are used in X-ray and**?-ray detection in various commercial products. The CZT single crystal detectors are prepared through crystal**growth, crystal cutting, mechanical and chemical polishing of the surface and surface patterning with gold**electrodes. Redlen has found that other than the surface quality of the CZT, the crystalline quality of CZT**semiconductor critically affects the performance of their radiation detectors. However, alteration of internal**structure and the development of crystal defects over time is still unknown. We will first develop a new**reactive forcefield for relevant elements (Cd, Zn, Tl, O, H) and validate this forcefield against**empirical/experimental data as well as quantum mechanical results, which is the gold standard of chemical**numerical simulations. This forcefield can later be used to perform simulations to identify the internal crystal**structure, crystal growth orientation, chemical composition as well as to perform accelerated aging simulations**on CZT crystal to understand the kinetics of defect creation.