The generation of high-order harmonics in gases enabled to probe the attosecond electron dynamics in atoms and molecules with unprecedented resolution. Extending these techniques to solids, which were originally developed for atomic and molecular gases, requires a fundamental understanding of the physics that has been partially addressed theoretically. Here, we employ time-dependent density-functional theory to investigate how the electron dynamics resulting in high-harmonic emission in monolayer hexagonal boron nitride is affected by the presence of vacancies. We show how these realistic spin-polarised defects modify the harmonic emission and demonstrate that important differences exist between harmonics from a pristine solid and a defected solid. In particular, we found that the different spin channels are affected differently by the presence of the spin-polarised point defect. Moreover, the localisation of the wavefunction, the geometry of the defect, and the electron–electron interaction are all crucial ingredients to describe high-harmonic generation in defected solids.

气体中高次谐波的产生使得能够以前所未有的分辨率探测原子和分子中的阿秒电子动力学。将这些技术扩展到最初是为原子和分子气体开发的固体，需要对物理学有一个基本的了解，这在理论上已得到部分解决。在这里，我们采用时间依赖的密度泛函理论来研究空位的存在如何影响单层六方氮化硼中高谐波发射的电子动力学。我们展示了这些现实的自旋极化缺陷如何改变谐波发射，并证明了原始固体和缺陷固体的谐波之间存在重要差异。特别是，我们发现自旋极化点缺陷的存在对不同的自旋通道的影响不同。此外，波函数的定位，缺陷的几何形状以及电子与电子的相互作用都是描述缺陷固体中高谐波产生的关键因素。