<b>Multidimensional Defect Identification of Semiconductors in Nonequilibrium</b>

We develop a robust <i>ab initio</i>-driving multiscale modelling framework to identify deep-level defects in irradiated semiconductors with multidimensional defect properties. It overcomes two challenges unsolved in the past studies, that is, unambiguous nonequilibrium defect identification and exact deep-level transient spectroscopy (DLTS) simulation. Our method, verified by identifying the well-known deep-level defects in neutron-irradiated Si, is successfully applied to identify the controversial deep levels in neutron-irradiated wide-bandgap semiconductor, 4H-SiC, solving the half-century mystery of their atomic origin. Furthermore, we discover that defect origins of the same DLTS peaks vary significantly with annealing temperature, due to different defect types with distinct dynamic behaviors, breaking the long-lasting belief derived from the static defect theory. Our study not only expands the understanding of nonequilibrium defect physics of semiconductors, but also lays a solid foundation for controlling targeted crucial defects to improve material properties and device performances.Neutron irradiation, Semiconductors, Kinetic Monte Carlo, Defects, Thermal annealing我们构建了一套鲁棒的从头算（ab initio）驱动多尺度建模框架，用于识别具有多维缺陷特性的辐照半导体中的深能级缺陷。该框架攻克了过往研究中尚未解决的两大难题：即实现明确的非平衡缺陷识别，以及精准的深能级瞬态谱（deep-level transient spectroscopy, DLTS）模拟。我们的方法通过识别中子辐照硅中经典的深能级缺陷得到验证，并成功应用于解析中子辐照宽带隙半导体4H-碳化硅（4H-SiC）中存在争议的深能级缺陷，解开了其原子起源长达半个世纪的谜团。此外，我们发现由于不同缺陷类型具有迥异的动力学行为，同一深能级瞬态谱峰对应的缺陷起源会随退火温度发生显著变化，这打破了源自静态缺陷理论的长期固有认知。本研究不仅深化了对半导体非平衡缺陷物理的认知，更为精准调控关键目标缺陷以优化材料性能与器件表现奠定了坚实基础。中子辐照、半导体、动力学蒙特卡洛（Kinetic Monte Carlo）、缺陷、热退火