论文标题
六角硼硝化硼作为紫外线发射器
Stone-Wales defects in hexagonal boron nitride as ultraviolet emitters
论文作者
论文摘要
许多量子发射器已被测量附近或靠近二维六边形硝化硼的晶界，其中出现了各种石 - 孔缺陷。我们通过第一原理密度的功能理论计算表明，五边形 - 甲基石 - 孔 - 孔缺损是紫外线发射极，其光学特性紧密遵循在多晶型六边形二甲氮化物中经常观察到的4.08-eV量子发射极的特性。我们还表明，方形的石 - 孔线线缺陷在紫外线区域具有光学活性，其间隙变化，具体取决于六角形硝酸硼的密度。我们的结果可能会引入该材料中荧光中心识别的范式转移。
Many quantum emitters have been measured close or near the grain boundaries of the two-dimensional hexagonal boron nitride where various Stone-Wales defects appear. We show by means of first principles density functional theory calculations that the pentagon-heptagon Stone-Wales defect is an ultraviolet emitter and its optical properties closely follow the characteristics of a 4.08-eV quantum emitter often observed in polycrystalline hexagonal boron nitride. We also show that the square-octagon Stone-Wales line defects are optically active in the ultraviolet region with varying gaps depending on their density in hexagonal boron nitride. Our results may introduce a paradigm shift in the identification of fluorescent centres in this material.
