当前社会，在国家安全防务、核废料监控、机场与港口安全检测、天体物理研究、医学和生命科学等领域迫切需要开发新型核辐射探测材料与器件技术。基于半导体CdZnTe（CZT）晶体的核探测技术，引起了研究和产业领域的广泛关注。研究表明，CZT探测器的性能很大程度上取决于材料的缺陷和表面/界面行为，以及器件的结构设计。 本项目将采用第一性原理方法计算Zn成分变化对CZT基本物理性质的影响，获得适应不同应用领域CZT合适的Zn成分范围；研究缺陷结构、能级位置、形成能及对载流子输运性能的影响；研究表面缺陷和吸附、电极/CZT界面对探测器性能的影响。采用有限元和蒙特卡罗方法模拟分析探测器几何结构对器件性能的影响，实现对器件结构的优化设计。根据设计结果，最终制备出探测器级CZT材料及高性能核辐射探测器。本项目将为我国高性能CZT材料与新型探测仪器的发展打下基础，并使这一领域的研究水平能迅速跻身于世界先进水平。

At present, development of new types of nuclear radiation detection materials and device technology are urgently needed in the field of national security and defense, nuclear waste monitoring, detection of the airport and port security, astrophysics, medicine and life science. Nuclear detection technology based on semiconductor CdZnTe (CZT) crystal is causing widespread concern in the research and industrial fields. Studies show that CZT detector performance largely depends on the behavior of the material defects and surface / interface, and the structural design of the device. In this project, the first-principle method will be used to study the effect of Zn composition change on the basic physical properties of CZT, and obtain suitable Zn composition range to adapt to different application areas CZT crystalls; to study the defect structure, energy level position, the formation energy and carrier transport performance; to study of surface defects and adsorption, and the interface of the electrode / CZT detector performance. Finite element and Monte Carlo simulation analysis are used to study the effect of detector geometry on device performance and design optimization of the device structure. According to the design results, the detector-grade CZT materials and high-performance nuclear radiation detectors will be prepared. This project will lay the foundation for the development of our high-performance CZT material with novel detection instruments, and make the level of research in this area can be rapidly among the world's advanced level.