Ab initio methods applied to carbon-containing defects in hexagonal boron nitride

IF 7.1 3区材料科学 Q1 GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY

Materials Today Sustainability Pub Date : 2024-09-30 DOI:10.1016/j.mtsust.2024.100988

Ao Wu , Danis I. Badrtdinov , Woncheol Lee , Malte Rösner , Cyrus E. Dreyer , Maciej Koperski

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引用次数: 0

Abstract

The functionalities activated by defect centers in solids are constantly growing, opening new avenues for sustainable future technologies. These may extend to quantum optoelectronics if suitable defect centers are created and their properties understood. Recent progress in developing quantum emitters in hexagonal boron nitride (hBN) associated with carbon impurities enabled the realization of such concepts in atomically thin films, where the defect centers exhibit an unprecedented level of sensitivity toward the environment. The complexity of defects, together with new control knobs provided by van der Waals technology, poses a challenge for theory to accurately predict the properties of defect centers and to match them with experimental results. Here, we review the ab initio methods applied to carbon-containing defect centers in hBN, exploring the predictive capabilities of different levels of theory for their structural and optoelectronic properties.

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应用于六方氮化硼含碳缺陷的 Ab initio 方法

由固体缺陷中心激活的功能不断增加，为未来可持续技术开辟了新途径。如果能创造出合适的缺陷中心并了解其特性，这些功能可能会扩展到量子光学。最近在六方氮化硼（hBN）与碳杂质的量子发射器的开发方面取得的进展，使这种概念得以在原子薄膜中实现，其中的缺陷中心对环境的敏感性达到了前所未有的水平。缺陷的复杂性以及范德瓦耳斯技术提供的新控制旋钮，对理论准确预测缺陷中心的特性并使之与实验结果相匹配提出了挑战。在此，我们回顾了应用于氢化硼中含碳缺陷中心的 ab initio 方法，探索了不同理论水平对其结构和光电特性的预测能力。

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来源期刊

Materials Today Sustainability Multiple-

CiteScore

5.80

自引率

6.40%

发文量

174

审稿时长

32 days

期刊介绍： Materials Today Sustainability is a multi-disciplinary journal covering all aspects of sustainability through materials science. With a rapidly increasing population with growing demands, materials science has emerged as a critical discipline toward protecting of the environment and ensuring the long term survival of future generations.