東華大學圖書館 |

語系: 繁體中文

說明(常見問題)

回圖書館首頁

手機版館藏查詢

登入

回首頁

切換: 標籤 | MARC模式 | ISBD

Investigation of Organic Dyes for Dy...

Smith, Andrew Gregory.

FindBook

Google Book

Amazon

博客來

Investigation of Organic Dyes for Dye-Sensitized and Organic Solar Cell Applications.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Investigation of Organic Dyes for Dye-Sensitized and Organic Solar Cell Applications./
作者:	Smith, Andrew Gregory.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2018,
面頁冊數:	178 p.
附註:	Source: Dissertations Abstracts International, Volume: 80-03, Section: B.
Contained By:	Dissertations Abstracts International80-03B.
標題:	Computational chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10838382
ISBN:	9780438299061

Investigation of Organic Dyes for Dye-Sensitized and Organic Solar Cell Applications.
Smith, Andrew Gregory.

Investigation of Organic Dyes for Dye-Sensitized and Organic Solar Cell Applications. - Ann Arbor : ProQuest Dissertations & Theses, 2018 - 178 p.

Source: Dissertations Abstracts International, Volume: 80-03, Section: B.

Thesis (Ph.D.)--Baylor University, 2018.

This item must not be sold to any third party vendors.

Theoretical chemistry can be a driving force for experimentalists. Using computer software, molecules can be easily changed and studied, which can save experimentalists on laboratory costs and time. This work focuses on the organic dyes in dye-sensitized and organic solar cells. More specifically, the changes in fundamental properties such as molecular orbital energies, absorption spectra, and electronic coupling are studied upon heteroatom substitution using density functional theory. In Chapter Three, the changes in the properties of the D5 organic dye were studied upon heteroatom substitution for sulfur in the thiophene π-bridge. Sulfur was substituted for pnictogens, chalcogens, and various other elements in the second row of the periodic table. Dyes were adsorbed to (TiO2)16 and all substitutions besides boron had favorable electron injections. It was found that the larger elements reduce the HOMO-LUMO gap, red shift the absorption spectrum, increase the dipole moment and are energetically favorable for electron injection. In Chapter Four, the impact the π-bridge had on the photovoltaic and charge transfer parameters of an organic photovoltaic was studied. Calculations were performed on a variety of heteroatom substituted bridge units in both fused and unfused perylene diimide (PDI) dimers to directly compare with the previously studied thiophene bridge unit. Fused systems exhibit an improved charge transfer ratio compared to unfused systems, decreased reorganization energy, and had more favorable Gibbs free energies. The results of Chapter Three and Chapter Four led to asking how multiple heteroatom substitutions would affect the dye molecules. Chapter Five investigates the effects of substituting two heteroatoms, one chalcogen and one pnictogen, into the PDI bay-region by the creation of a five-membered ring. A handful of the combinations were nonplanar, which shows promise for organic solar cell (OSC) applications. All combinations using oxygen for the silicon-bridged system had absorption spectra almost covering the entire visible light region. For the charge transfer properties, the main trend observed was the charge transfer ratio, which increased by a minimum of about 104 s -1 when moving along the period of the periodic table.

ISBN: 9780438299061Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

DFT

Investigation of Organic Dyes for Dye-Sensitized and Organic Solar Cell Applications.
LDR:03476nmm a2200385 4500 001 2274030
005 20201120111310.5
008 220629s2018 ||||||||||||||||| ||eng d
020 $a 9780438299061
035 $a (MiAaPQ)AAI10838382
035 $a (MiAaPQ)baylor:10956
035 $a AAI10838382
040 $a MiAaPQ $c MiAaPQ
100 1 $a Smith, Andrew Gregory. $3 3551493
245 1 0 $a Investigation of Organic Dyes for Dye-Sensitized and Organic Solar Cell Applications.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2018
300 $a 178 p.
500 $a Source: Dissertations Abstracts International, Volume: 80-03, Section: B.
500 $a Publisher info.: Dissertation/Thesis.
500 $a Advisor: Shuford, Kevin L.
502 $a Thesis (Ph.D.)--Baylor University, 2018.
506 $a This item must not be sold to any third party vendors.
520 $a Theoretical chemistry can be a driving force for experimentalists. Using computer software, molecules can be easily changed and studied, which can save experimentalists on laboratory costs and time. This work focuses on the organic dyes in dye-sensitized and organic solar cells. More specifically, the changes in fundamental properties such as molecular orbital energies, absorption spectra, and electronic coupling are studied upon heteroatom substitution using density functional theory. In Chapter Three, the changes in the properties of the D5 organic dye were studied upon heteroatom substitution for sulfur in the thiophene π-bridge. Sulfur was substituted for pnictogens, chalcogens, and various other elements in the second row of the periodic table. Dyes were adsorbed to (TiO2)16 and all substitutions besides boron had favorable electron injections. It was found that the larger elements reduce the HOMO-LUMO gap, red shift the absorption spectrum, increase the dipole moment and are energetically favorable for electron injection. In Chapter Four, the impact the π-bridge had on the photovoltaic and charge transfer parameters of an organic photovoltaic was studied. Calculations were performed on a variety of heteroatom substituted bridge units in both fused and unfused perylene diimide (PDI) dimers to directly compare with the previously studied thiophene bridge unit. Fused systems exhibit an improved charge transfer ratio compared to unfused systems, decreased reorganization energy, and had more favorable Gibbs free energies. The results of Chapter Three and Chapter Four led to asking how multiple heteroatom substitutions would affect the dye molecules. Chapter Five investigates the effects of substituting two heteroatoms, one chalcogen and one pnictogen, into the PDI bay-region by the creation of a five-membered ring. A handful of the combinations were nonplanar, which shows promise for organic solar cell (OSC) applications. All combinations using oxygen for the silicon-bridged system had absorption spectra almost covering the entire visible light region. For the charge transfer properties, the main trend observed was the charge transfer ratio, which increased by a minimum of about 104 s -1 when moving along the period of the periodic table.
590 $a School code: 0014.
650 4 $a Computational chemistry. $3 3350019
650 4 $a Physical chemistry. $3 1981412
653 $a DFT
653 $a DSSC
653 $a OSC
653 $a Organic
653 $a Solar cells
690 $a 0219
690 $a 0494
710 2 $a Baylor University. $b Chemistry and Biochemistry. $3 1023851
773 0 $t Dissertations Abstracts International $g 80-03B.
790 $a 0014
791 $a Ph.D.
792 $a 2018
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10838382