掺磷nc-Si:H薄膜的微结构与光电特性

采用常规射频等离子体增强化学气相沉积方法,以高氢稀释的SiH4为源气体和以PH3为掺杂剂,制备了磷掺杂的氢化纳米晶硅薄膜.结果表明,薄膜的生长速率随PH3/SiH4流量比(Cp)增加而显著减小.Raman谱的研究证实,随CP增加,薄膜的晶化率经历了先增大后减小的过程,当C,=1.0;,晶化率达到最大值45.9;.傅里叶变换红外吸收谱测量结果显示,薄膜中的H含量在CP=2.0;时达到最低值9.5;.光学测量结果表明,本征和掺P的氢化纳米晶硅薄膜在可见光谱范围呈现出良好的光吸收特性,在0.8 ～3.0 eV范围内,nc-Si (P):H薄膜的吸收系数显著大于c-Si.和α-Si:H薄膜相比,虽然短波范围的吸收系数较低,但是在hv＜1.7 eV区域,nc-Si(P):H薄膜的吸收系数要高两到三个量级,显示出优良的红光响应.电学测量表明,适当掺P会显著提高氢化纳米晶硅薄膜的暗电导率,当CP=0.5;时,薄膜的暗电导率可达5.4S·cm-1.     

First-principles investigation on N/C co-doped CeO_2

The N and C doping effects on the crystal structures, electronic and optical properties of fluorite structure CeO_2 have been investigated using the first-principles calculation. Co-doping these two elements results in the local lattice distortion and volume expansion of CeO_2. Compared with the energy band structure of pure CeO_2, some local energy levels appear in the forbidden band, which may facilitate the light absorption. Moreover, the enhanced photo-catalytic properties of CeO_2 were explained through the absorption spectra and the selection rule of the band-to-band transitions.     

W-S共掺杂锐钛矿TiO2第一性原理研究

采用基于密度泛函理论的第一性原理平面波超软赝势法,计算了未掺杂,WS单掺杂及W-S共掺杂TiO2的电子结构和光学性质．结果表明：掺杂后晶格畸变,晶格常数变大并在TiO2禁带中引入杂质能级．对于S单掺杂TiO2,禁带宽度减小和杂质能级的引入导致吸收光谱红移,而对于W单掺杂和W-S共掺杂,禁带宽度的明显增大致使掺杂后TiO2的吸收光谱蓝移．