Yan-ting Yang, Fu-gen Wu, Zhi-gang Wei. First-principles Band Structures Calculation of Tin-phthalocyanine[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 497-501. doi: 10.1088/1674-0068/22/05/497-501
Citation: Yan-ting Yang, Fu-gen Wu, Zhi-gang Wei. First-principles Band Structures Calculation of Tin-phthalocyanine[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 497-501. doi: 10.1088/1674-0068/22/05/497-501

First-principles Band Structures Calculation of Tin-phthalocyanine

doi: 10.1088/1674-0068/22/05/497-501
Funds:  We are grateful to Prof. Zhi-gang Shuai for stim-ulating discussion.This work was supported by theDoctoral Startup Fund of the Guangdong University of Technology (No.073013 and No.073010).
  • Received Date: 2009-02-14
  • 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 throughelectron-phonon coupling for instance, thus effectively yielding an even larger mobility for theelectron than for the hole. These facts indicate that in SnPc the electrons are the dominant carriers in transport, in contrast to most organic materials.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1496) PDF downloads(1511) Cited by()

Proportional views
Related

First-principles Band Structures Calculation of Tin-phthalocyanine

doi: 10.1088/1674-0068/22/05/497-501
Funds:  We are grateful to Prof. Zhi-gang Shuai for stim-ulating discussion.This work was supported by theDoctoral Startup Fund of the Guangdong University of Technology (No.073013 and No.073010).

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 throughelectron-phonon coupling for instance, thus effectively yielding an even larger mobility for theelectron than for the hole. These facts indicate that in SnPc the electrons are the dominant carriers in transport, in contrast to most organic materials.

Yan-ting Yang, Fu-gen Wu, Zhi-gang Wei. First-principles Band Structures Calculation of Tin-phthalocyanine[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 497-501. doi: 10.1088/1674-0068/22/05/497-501
Citation: Yan-ting Yang, Fu-gen Wu, Zhi-gang Wei. First-principles Band Structures Calculation of Tin-phthalocyanine[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 497-501. doi: 10.1088/1674-0068/22/05/497-501

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return