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First-principles Band Structures Calculation of Tin-phthalocyanine
Yan-ting Yang*,Fu-gen Wu,Zhi-gang Wei
Author NameAffiliationE-mail
Yan-ting Yang* Experimental Education Department, Guangdong University of Technology, Guangzhou 510006,China ytyang@gdut.edu.cn 
Fu-gen Wu Experimental Education Department, Guangdong University of Technology, Guangzhou 510006,China  
Zhi-gang Wei College of Light Industry and Chemical Engineering, Gaungdong University of Technology, Guangzhou 510006, China  
Abstract:
We adopt the density function theory with generalized approximation by the Beeke exchange plus Lee-Yang-Parr correlation functional to calculate the electronic first-principles band structure of tin-phthalocyanine (SnPc).The intermolecular interaction related to transport behavior was analyzed from the ?-point wave function as well as from the bandwidths and band gaps.From the calculated bandwidths of the frontier bands as well as the effective masses of the electron and hole, it can be concluded that the mobility of the electron is about two times larger than that of the hole.Furthermore, when several bands near the Fermi surface are taken into account, we find that the interband gaps within the unoccupied bands are generally smaller than those of the occupied bands, indicating that the electron can hop from one band to another which is much easier than the hole. This may happen through electron-phonon coupling for instance, thus effectively yielding an even larger mobility for the electron than for the hole. These facts indicate that in SnPc the electrons are the dominant carriers in transport, in contrast to most organic materials.
Key words:  Ab initio calculation, Band structure, Density functional theory, Effective mass
FundProject:
First-principles Band Structures Calculation of Tin-phthalocyanine
杨燕婷*,吴福根,魏志刚
摘要:
SnPc(Tin-phthalocyanine)因在无机/有机二极管等光电结构器件中表现出了很多有趣的特性而备受关注.为了更深地理解载流子的传输特性,利用密度泛函理论,采用广义梯度近似(DFT-GGA),关联函数选择BLYP计算了SnPc的能带结构.从点波函数、能带带宽以及带隙分析了载流子的传输行为. 从前线轨道的带宽以及电子和空穴的有效质量,可以看到电子的传输要比空穴的传输容易两倍左右.而且,当研究费米能级附近的能带时,发现未占有带的带隙总体上要小于占有带的带隙,这表明在考虑声子参与的情况下,电子在带间的跳跃要比空穴容易得多.以上的事实说明SnPc是一种电子传输占主导的材料.
关键词:  从头算理论,能带结构,密度泛函理论,有效质量
DOI:10.1088/1674-0068/22/05/497-501
分类号: