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.

该建议旨在解决Redlen技术当前兴趣的问题。这个问题是**开发数值工具集，这些工具集可以对通过行进加热器方法（THM）生长的单晶进行模拟**（czt）的锌锌（CZT）。这些晶体用于X射线和**？ - 各种商业产品中的射线检测。 CZT单晶检测器是通过晶体**生长，晶体切割，用金**电极进行表面和表面图案的化学抛光的。 Redlen发现，除了CZT的表面质量外，CZT **半导体的结晶质量严重影响其辐射探测器的性能。但是，内部**结构的改变和晶体缺陷随时间的变化仍然未知。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，并验证该力场对**经验/实验数据以及量子机械结果，这是化学**数值模拟的金标准。该力场以后可用于执行模拟，以鉴定内部晶体**结构，晶体生长取向，化学成分以及对CZT晶体上的加速老化模拟**进行加速衰老模拟**，以了解缺陷创造的动力学。