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中文摘要：
运用第一性原理方法，计算了B，P两种元素单掺杂和共掺杂的β-Si3N4材料的电子结构和光学性质．结果表明：B掺杂体系的稳定性更高，而P掺杂体系的离子性更强；单掺和共掺杂均窄化带隙，且共掺在禁带中引入深能级，使局域态增强；单掺杂体系介电函数虚部、吸收谱和能量损失谱各峰均发生红移、幅值减小，而共掺后介电函数虚部主峰出现蓝移、能量损失峰展宽、高能区电子跃迁大大增强，且控制共掺杂的B，P比例可获得较低的带电缺陷浓度．
英文摘要：
The electronic structures and optical properties of boron/phosphorus mono- and co-doped β silicon nitride are studied by the first-principles plane-wave ultrasoft pseudopotential method with the generalized gradient approximation. The results are obtained as follows. The B-doped system has a better stability than the P-doped system, while the P-doped structure has a stronger ionicity. The mono-doping and co-doping can narrow the band gap of β silicon nitride while the co-doping introduces the deep impurity levels and strengthens the localized states. The mono-doping causes the imaginary part of dielectric function, the peaks of absorption spectra and energy loss spectra to red-shift, and their amplitudes to decrease, resulting in a significant difference from the intrinsic state. The co-doping induces the peak of imaginary part of the dielectric function to blue-shift, broadens the energy loss peak, greatly enhances the electronic transition in the high energy region, and controlling the ratio of the numbers of atoms （B and P） in co-doping can achieve a low charged defect concentration, implying its potential application in the field of microelectronics.
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