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

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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.