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

碲化镉锌单晶：开发反应力场以执行辐射探测器长期可靠性/老化的分子动力学模拟

• 批准号: 523466-2018
• 负责人: Ivanov, Andre
• 金额: $ 1.82万
• 依托单位: University of British Columbia
• 依托单位国家: 加拿大
• 项目类别: Engage Grants Program
• 财政年份: 2018
• 资助国家: 加拿大
• 起止时间: 2018-01-01 至 2019-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=654353
• 关键词: Cadmium; Zinc; Telluride; single; crystals

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.

该提案旨在解决Redlen Technologies当前感兴趣的问题。这个问题是 ** 发展的数值工具集，可以进行模拟的可靠性碲锌镉 **（CZT）单晶生长通过移动加热器的方法（THM）。这些晶体用于X射线和X射线成像。射线检测在各种商业产品。CZT单晶探测器是通过晶体生长、晶体切割、表面机械和化学抛光以及金电极表面构图等工艺制备而成。Redlen发现，除了CZT的表面质量外，CZT** 半导体的结晶质量也严重影响其辐射探测器的性能。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验证该力场，这是化学数值模拟的黄金标准。该力场随后可用于执行模拟以识别内部晶体 ** 结构、晶体生长取向、化学成分以及对CZT晶体执行加速老化模拟 ** 以了解缺陷产生的动力学。