First-principles investigation of quantum emission from hBN defects,Nanoscale

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First-principles investigation of quantum emission from hBN defects
Nanoscale ( IF 5.8 ) Pub Date : 2017-08-16 00:00:00 , DOI: 10.1039/c7nr04270a
Sherif Abdulkader Tawfik _{1,

2,

3} , Sajid Ali _{1,

2,

3,

4,

5} , Marco Fronzi _{1,

2,

3,

6,

7} , Mehran Kianinia _{1,

2,

3} , Toan Trong Tran _{1,

2,

3} , Catherine Stampfl _{3,

8,

9} , Igor Aharonovich _{1,

2,

3} , Milos Toth _{1,

2,

3} , Michael J. Ford _{1,

2,

3}

Affiliation

Hexagonal boron nitride (hBN) has recently emerged as a fascinating platform for room-temperature quantum photonics due to the discovery of robust visible light single-photon emitters. In order to utilize these emitters, it is necessary to have a clear understanding of their atomic structure and the associated excitation processes that give rise to this single photon emission. Here, we performed density-functional theory (DFT) and constrained DFT calculations for a range of hBN point defects in order to identify potential emission candidates. By applying a number of criteria on the electronic structure of the ground state and the atomic structure of the excited states of the considered defects, and then calculating the Huang–Rhys (HR) factor, we found that the C_BV_N defect, in which a carbon atom substitutes a boron atom and the opposite nitrogen atom is removed, is a potential emission source with a HR factor of 1.66, in good agreement with the experimental HR factor. We calculated the photoluminescence (PL) line shape for this defect and found that it reproduces a number of key features in the experimental PL lineshape.

中文翻译：

hBN缺陷的量子发射的第一性原理研究

由于发现了强大的可见光单光子发射器，六方氮化硼（hBN）最近成为室温量子光子学的一个引人入胜的平台。为了利用这些发射器，有必要对它们的原子结构以及引起该单光子发射的相关激发过程有一个清晰的了解。在这里，我们对一系列hBN点缺陷进行了密度泛函理论（DFT）和约束DFT计算，以识别潜在的发射候选物。通过在考虑的缺陷的基态电子结构和激发态的原子结构上应用许多标准，然后计算出Huang-Rhys（HR）因子，我们发现C _B V _N碳原子取代硼原子并除去相对的氮原子的缺陷是HR因子为1.66的潜在发射源，与实验HR因子非常吻合。我们计算了此缺陷的光致发光（PL）线形，发现它在实验PL线形中再现了许多关键特征。

更新日期：2017-09-21

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