First Principle Calculations of the Structure and Electronic Properties of Pentacene Based Organic and ZnO Based Inorganic Semiconducting Materials

Description:

In this thesis, I utilize first principles density functional theory (DFT) based calculations to investigate the structure and electronic properties including charge transfer behaviors and work function of two types of materials: pentacene based organic semiconductors and ZnO transparent conducting oxides, with an aim to search for high mobility n-type organic semiconductors and fine tuning work functions of ZnO through surface modifications. Based on DFT calculations of numerous structure combinations, I proposed a pentacene and perfluoro-pentacene alternating hybrid structures as a new type of n-type semiconductor. Based on the DFT calculations and Marcus charge transfer theory analysis, the new structure has high charge mobility and can be a promising new n-type organic semiconductor material. DFT calculations have been used to systematically investigate the effect of surface organic absorbate and surface defects on the work function of ZnO. It was found that increasing surface coverage of organic groups and decreasing surface defects lead to decrease of work functions, in excellent agreement with experimental results. First principles based calculations thus can greatly contribute to the investigating and designing of new electronic materials.

Creator(s): Li, Yun
Creation Date: May 2012
Partner(s):
UNT Libraries
Collection(s):
UNT Theses and Dissertations
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Publisher Info:
Publisher Name: University of North Texas
Publisher Info: www.unt.edu
Place of Publication: Denton, Texas
Date(s):
  • Creation: May 2012
Description:

In this thesis, I utilize first principles density functional theory (DFT) based calculations to investigate the structure and electronic properties including charge transfer behaviors and work function of two types of materials: pentacene based organic semiconductors and ZnO transparent conducting oxides, with an aim to search for high mobility n-type organic semiconductors and fine tuning work functions of ZnO through surface modifications. Based on DFT calculations of numerous structure combinations, I proposed a pentacene and perfluoro-pentacene alternating hybrid structures as a new type of n-type semiconductor. Based on the DFT calculations and Marcus charge transfer theory analysis, the new structure has high charge mobility and can be a promising new n-type organic semiconductor material. DFT calculations have been used to systematically investigate the effect of surface organic absorbate and surface defects on the work function of ZnO. It was found that increasing surface coverage of organic groups and decreasing surface defects lead to decrease of work functions, in excellent agreement with experimental results. First principles based calculations thus can greatly contribute to the investigating and designing of new electronic materials.

Degree:
Level: Master's
PublicationType: Thesi
Language(s):
Subject(s):
Keyword(s): Organic semiconductor | pentacene | perflouro-pentacene | inorganic semiconductor | simulation
Contributor(s):
Partner:
UNT Libraries
Collection:
UNT Theses and Dissertations
Identifier:
  • ARK: ark:/67531/metadc115112
Resource Type: Thesis or Dissertation
Format: Text
Rights:
Access: Public
Holder: Li, Yun
License: Copyright
Statement: Copyright is held by the author, unless otherwise noted. All rights Reserved.