Density functional theory predictions for blue luminescence and nonlinear optical properties of carbon-doped gallium nitride
Density functional theory predictions for blue luminescence and nonlinear optical properties of carbon-doped gallium nitride
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碳掺杂氮化镓蓝色发光和非线性光学性质的密度泛函理论预测
DOI：
10.1016/j.jssc.2010.08.010
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发表时间：
2010-12-01
影响因子：
3.3
通讯作者：
Li, JunQian
中科院分区：
文献类型：
--
作者：
Hu, XiaoLin;Zhang, YongFan;Li, JunQian
采用TD-B3 LYP方法和DFT方法中的平面波理论分别预测了C掺杂GaN的蓝色发光和非线性光学效应。碳掺杂剂的引入将在GaN的能隙内产生不同的受主或施主能级，这些能级主要由p电子态组成。根据优化的激发态结构计算了C-N：GaN的发光光谱，发现C-N：GaN具有很高的发光强度和很好的单色性。此外，相应的二阶非线性光学系数也相当可观，chi（（2））（xzx）=-15.07 pm/V和chi（（2））（zzz）=26.91 pm/V，分别约为KDP晶体二阶非线性光学系数的28倍和50倍。(C)2010年爱思唯尔公司All rights reserved.
The TD-B3LYP method and the plane-wave formalism of DFT method were applied to predict the blue luminescence and nonlinear optical effect of C-doped GaN, respectively. The introduction of carbon dopant will generate different acceptor or donor levels, which are mainly composed by p electronic state, within the energy gap of GaN. Exploring the calculated luminescence spectra based on the optimized excited-state structure, C-N:GaN exhibits high luminescence intensity and has nice monochromatic property. In addition, the corresponding second-order nonlinear optical coefficients are considerable, chi((2))(xzx)= - 15.07 pm/V and chi((2))(zzz)=26.91 pm/V, which are about 28 times and 50 times of the second-order optical coefficient of KDP crystal. (C) 2010 Elsevier Inc. All rights reserved.