论文标题
$ v_n N_b $ nitride中$ V_N N_B $缺陷的可能应用
Possible nanophotonics applications of the $V_N N_B$ defect in hexagonal boron nitride
论文作者
论文摘要
$ V_N N_B $氮化硼（H-BN）中的缺陷，该缺陷包括与氮替代氮相邻的氮空位，以其在纳米摄管设备中的可能有用性进行建模。考虑到其磁性和光谱特性，在简单模型化合物和2D周期性表示上都进行了建模。 $ v_n n_b $兴奋状态中的电子分布本质上是非常开放的，并且要处理这两种新的计算方法：一种允许使用标准密度官能理论（DFT）计算来评估状态能量，其他引入了将VASP计算套件应用于这些涉及激发态的问题所需的技术所需的技术。此外，一般使用的是，DFT计算的结果将根据从头算法的方法进行校准，以寻求强大的计算方案。这些创新允许在其中性，+1和-1充电形式中以45个电子状态的缺陷。预计缺陷的带电形式将显示纳米光子学的潜在感兴趣的特性。
The $V_N N_B$ defect in hexagonal boron nitride (h-BN), comprising a nitrogen vacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard to its possible usefulness in a nanophotonics device. The modelling is done on both a simple model compound and on a 2D periodic representation of the defect, considering its magnetic and spectroscopic properties. The electronic distribution in $V_N N_B$ excited states is very open-shell in nature, and to deal with this two new computational methods are developed: one allows standard density-functional theory (DFT) calculations to be employed to evaluate state energies, the other introduces techniques needed to apply the VASP computational package to these and many other problems involving excited states. Also of general use, results from DFT calculations are then calibrated against those from ab initio methods, seeking robust computational schemes. These innovations allow 45 electronic states of the defect in its neutral, +1 and -1 charged forms to be considered. The charged forms of the defect are predicted to display properties of potential interest to nanophotonics.
