We study the effect of strain on the physical properties of the nitrogen antisite-vacancy pair in hexagonal boron nitride (h-BN), a color center that may be employed as a quantum bit in a two-dimensional material. With group theory and ab initio analysis we show that strong electron–phonon coupling plays a key role in the optical activation of this color center. We find a giant shift on the zero-phonon-line (ZPL) emission of the nitrogen antisite-vacancy pair defect upon applying strain that is typical of h-BN samples. Our results provide a plausible explanation for the experimental observation of quantum emitters with similar optical properties but widely scattered ZPL wavelengths and the experimentally observed dependence of the ZPL on the strain.

我们研究了应变对六方氮化硼（h -BN）中氮反位空对的物理性质的影响，六方氮化硼是一种可以用作二维材料中的量子位的色心。通过群论和从头算分析，我们表明，强电子-声子耦合在该色心的光学激活中起关键作用。我们发现，施加h -BN样品的典型应变后，氮反位空对对缺陷的零声子线（ZPL）发射发生了巨大变化。我们的结果为具有相似光学特性但分散的ZPL波长的量子发射体的实验观察以及ZPL对应变的实验观察结果提供了合理的解释。