Electronic band structure,Partial Density of States(PDOS)and optical properties ofβ-phase3,4,9,10-perylenetetracarboxylic dianhydride(β-PTCDA) molecular crystal were systematically investigated by first-principles calculations based on Density Functional Theory(DFT).The contribution of different type of atoms electronic states to different electronic levels was analyzed,and the frequency dependent optical functions such as the dielectric function,absorption coefficient,refractive index and energy loss funct...
【基金】
The Doctorate Foundation of Northwestern Polytechnical University(No.CX201324);
the National Natural Science Foundation of China(Nos.51471135,51171152);
the Seed Foundation of Innovation and Creation for Graduate Students in Northwestern Polytechnical University(No.Z2015144)
【更新日期】
2016-07-14
【分类号】
O469
【正文快照】
Foundation item:The Doctorate Foundation of Northwestern Polytechnical University(No.CX201324),the National Natural ScienceFoundation of China(Nos.51471135,51171152)and the Seed Foundation of Innovation and Creation for Graduate Students inNorthwestern Po
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