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Electronic excitations in light abso...

Ping, Yuan.

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Electronic excitations in light absorbers for photoelectrochemical energy conversion from first-principles calculations.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Electronic excitations in light absorbers for photoelectrochemical energy conversion from first-principles calculations./
Author:	Ping, Yuan.
Description:	239 p.
Notes:	Source: Dissertation Abstracts International, Volume: 75-01(E), Section: B.
Contained By:	Dissertation Abstracts International75-01B(E).
Subject:	Chemistry, General. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3596937
ISBN:	9781303443626

Electronic excitations in light absorbers for photoelectrochemical energy conversion from first-principles calculations.
Ping, Yuan.

Electronic excitations in light absorbers for photoelectrochemical energy conversion from first-principles calculations. - 239 p.

Source: Dissertation Abstracts International, Volume: 75-01(E), Section: B.

Thesis (Ph.D.)--University of California, Davis, 2013.

This dissertation focuses on the study of electronic excited state properties of bulk systems and nanostructured materials by using advanced, ab initio theoretical and computational techniques; the latter encompass Density Functional Theory (DFT), many body perturbation theory (MBPT) and time-dependent DFT. We developed post-DFT methods and computer codes for accurate predictions of photoemission and absorption of light by semiconducting and insulating materials; in addition we applied these methods to investigate promising systems for use as photocathode and photoanode in water splitting devices. The many body perturbation theory methods tackled in this dissertation include the GW approximation for the study of photoemission processes, and the Bethe-Salpeter Equation for the calculation of absorption spectra, including excitonic effects. We present applications of MPBT to semiconducting solids and nanowires and to tungsten oxide solids. In particular we present a study of the opto-electronic properties of WO3 aimed at understanding how to decrease its band gap by insertion of closed shell molecules, and an investigation of tungsten and molybdenum oxide solid solutions with copper, aimed at improving the oxidation properties of pure WO3. In the case of nanowires we also present algorithms specifically devised to efficiently study absorption of light in semi-infinite systems. Our ab initio calculations both helped interpret experiments and predicted ways to improve the properties of tungsten oxide based light absorbers.

ISBN: 9781303443626Subjects--Topical Terms:

1021807
Chemistry, General.

Electronic excitations in light absorbers for photoelectrochemical energy conversion from first-principles calculations.
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245 1 0 $a Electronic excitations in light absorbers for photoelectrochemical energy conversion from first-principles calculations.
300 $a 239 p.
500 $a Source: Dissertation Abstracts International, Volume: 75-01(E), Section: B.
500 $a Adviser: Giulia Galli.
502 $a Thesis (Ph.D.)--University of California, Davis, 2013.
520 $a This dissertation focuses on the study of electronic excited state properties of bulk systems and nanostructured materials by using advanced, ab initio theoretical and computational techniques; the latter encompass Density Functional Theory (DFT), many body perturbation theory (MBPT) and time-dependent DFT. We developed post-DFT methods and computer codes for accurate predictions of photoemission and absorption of light by semiconducting and insulating materials; in addition we applied these methods to investigate promising systems for use as photocathode and photoanode in water splitting devices. The many body perturbation theory methods tackled in this dissertation include the GW approximation for the study of photoemission processes, and the Bethe-Salpeter Equation for the calculation of absorption spectra, including excitonic effects. We present applications of MPBT to semiconducting solids and nanowires and to tungsten oxide solids. In particular we present a study of the opto-electronic properties of WO3 aimed at understanding how to decrease its band gap by insertion of closed shell molecules, and an investigation of tungsten and molybdenum oxide solid solutions with copper, aimed at improving the oxidation properties of pure WO3. In the case of nanowires we also present algorithms specifically devised to efficiently study absorption of light in semi-infinite systems. Our ab initio calculations both helped interpret experiments and predicted ways to improve the properties of tungsten oxide based light absorbers.
590 $a School code: 0029.
650 4 $a Chemistry, General. $3 1021807
650 4 $a Chemistry, Physical. $3 560527
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690 $a 0494
710 2 $a University of California, Davis. $b Chemistry. $3 1679244
773 0 $t Dissertation Abstracts International $g 75-01B(E).
790 $a 0029
791 $a Ph.D.
792 $a 2013
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3596937