光敏剂酞菁晶体能带结构研究  

Study on the Energy Band Structure of Photo-sensitive Phthalocyanines Crystal

作　　者：张旭苹[1] 孙岳明[2] 章舒[2] 李康[2] 

机构地区：[1]南京大学光通信工程研究中心,南京210093 [2]东南大学化学系,南京210096

出　　处：《固体电子学研究与进展》2003年第4期384-388,共5页Research & Progress of SSE

基　　金：国家自然科学基金(699780 0 3 );国家重点基础研究专项经费资助(G19990 2 2 2 09)项目

摘　　要：利用旋转对称性能带程序 ,首次计算了酞菁化合物真实结构的能带 ,讨论了层间距畸变和层间交错对能带结构及导电性质的影响。层间距畸变使能带宽度明显变小 ,层间交错角在 2 2 .5°时 ,带宽最小 ,带隙最大。比较了酞菁简化模型与真实模型计算结果的差异。所得计算结果对酞菁类电导率有很好的符合 。Energy band structures of phthalocy anines is studied by means of EHMO. The influences of distortion of inter-ring distance and stagger of layers on band structure and conductivity are discussed. The distortion of inter-ring distance makes the energy band decrease evidently . The band width is minimum and the band gape is largest when the layer stagger an gles is 22 5°. The calculation of simplified model is also compared with that of real model. Calculation results agree well with the conductivity of phthaloc yanines. It is hopeful that the phthalocyanines can be used as photo-sensitizer for solar-cell.

关 键 词：太阳能电池 光敏剂 酞菁晶体 能带结构 导电性质 

分 类 号：TM914.4[电气工程—电力电子与电力传动] O471.5[理学—半导体物理]