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中文摘要：
采用第一性原理,对O与Er共掺杂硅纳米晶粒的电子结构及光学性质进行了计算。计算结果表明：O原子的掺杂没有影响Er掺硅纳米晶粒的禁带宽度;Er掺硅纳米晶粒结构在紫外区的吸收峰因O原子的掺入明显加强,红外区源于Er原子的吸收峰峰值减小。
英文摘要：
The electronic structure and optical properties of oxygen and Er-doped silicon nanoparticle were investigated by first-principles to provide the theory guidance for the silicon-based material＇s development.The calculation results show that the doping of oxygen atom don＇ t affect the bandgap of Er-doped silicon nanoparticle;the absorption peak at ultraviolet region enhance obviously and the absorption peak rooted up Er atom decrease for the doping of oxygen.
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