二维材料系统可实现单光子发射器和自旋量子比特

二维材料系统可实现单光子发射器和自旋量子比特

二维材料系统可实现单光子发射器和自旋量子比特，为新型量子现象和技术应用开辟了一个崭新的舞台。例如，二维六方氮化硼结构可容纳稳定的单光子发射器和自旋三重态缺陷结构，因而引起了人民的广泛关注。

然而，这些量子缺陷的不可控性及化学性质的不确定性阻碍了其进一步发展。通过引入能精确调控的外部缺陷，可以弥补量子缺陷化学性质的不确定性问题。

该文近期发表于npj Computational Materials 7： 59 （2021），英文标题与摘要如下。

Here， we established a complete theoretical framework to accurately and systematically design quantum defects in wide-bandgap 2D systems. With this approach， essential static and dynamical properties are equally considered for spin qubit discovery.

In particular， many-body interactions such as defect–exciton couplings are vital for describing excited state properties of defects in ultrathin 2D systems. Meanwhile， nonradiative processes such as phonon-assisted decay and intersystem crossing rates require careful evaluation， which competes together with radiative processes.

From a thorough screening of defects based on first-principles calculations， we identify promising single-photon emitters such as SiVV and spin qubits such as TiVV and MoVV in hexagonal boron nitride. This work provided a complete first-principles theoretical framework for defect design in 2D materials.