How Semi-Conductor Lasers Fail - Modelling Defect Effects

如果发光器件中存在位错，它会作为载流子复合路径导致故障，并通过发射原子在材料中生长，最终关闭所有发光。这对工业应用来说是一个长期而重大的问题；然而，尽管知识的提高将带来重大的技术进步，但复合增强位错攀升及其与空位和间隙的相互作用的原子机制尚不清楚，迄今为止还没有第一原理工作的报道。这个博士项目将首次使用将量子力学(QM)计算与机器学习相结合的模拟方法来解决这一不足。

If a dislocation is present in a light emitting device, it causes failure by acting as a carrier recombination pathway and grows through the material by emitting atoms, eventually shutting of all luminescence. This is a long-standing and significant problem for industrial applications; however, despite the significant technological progress improved knowledge would generate, the atomistic mechanisms underlying recombination-enhanced dislocation climb and its interaction with vacancies and interstitials are poorly understood, with no first principles work reported to date. This PhD project will address this deficiency for the first time using simulation methods that combine quantum mechanical (QM) calculations with machine learning.