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ndltd-OhioLink-oai-etd.ohiolink.edu-toledo1331822465
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oai_dc
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ndltd-OhioLink-oai-etd.ohiolink.edu-toledo13318224652021-08-03T06:08:03Z Theoretical investigations of β-Ga<sub>2</sub>O<sub>3</sub>, β-Ga<sub>2</sub>Se<sub>3</sub> and β-Ga<sub>2</sub>Te<sub>3</sub> using <i>ab-initio</i> calculations Rajalingam, Sankeerth This thesis emphasizes the replacement of toxic and carcinogenic CdS layer in copper-indium-gallium-selenide (CIGS) solar cells. Recent studies on β-In<sub>2</sub>S<sub>3</sub> material showed that III - VI compounds can be used as a window layer in CIGS solar cells, thus making them environmental friendly. Compounds β-Ga<sub>2</sub>X<sub>3</sub> (X = O, Se, Te) of group I4<sub>1</sub>/amd are of interest due to the similarity with β-In<sub>2</sub>S<sub>3</sub>. Theoretical studies have been impeded by the large size of the unit cell. In this thesis, we have studied the structural, energetic, electronic and mechanical properties of these materials. <i>Ab-initio</i> total energy calculations are performed using first principles computations. We have determined the lattice constants ‘a’ and ‘c’, bulk modulus B and also the 10 internal parameters that define the complex structure of the unit cell. We have investigated the band gaps, total density of states (DOS) and the local density of states (LDOS) of these materials. 2012-07-09 English text University of Toledo / OhioLINK http://rave.ohiolink.edu/etdc/view?acc_num=toledo1331822465 http://rave.ohiolink.edu/etdc/view?acc_num=toledo1331822465 unrestricted This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws.
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NDLTD
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English
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NDLTD
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| author |
Rajalingam, Sankeerth
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| spellingShingle |
Rajalingam, Sankeerth
Theoretical investigations of β-Ga<sub>2</sub>O<sub>3</sub>, β-Ga<sub>2</sub>Se<sub>3</sub> and β-Ga<sub>2</sub>Te<sub>3</sub> using <i>ab-initio</i> calculations
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Rajalingam, Sankeerth
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| author_sort |
Rajalingam, Sankeerth
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| title |
Theoretical investigations of β-Ga<sub>2</sub>O<sub>3</sub>, β-Ga<sub>2</sub>Se<sub>3</sub> and β-Ga<sub>2</sub>Te<sub>3</sub> using <i>ab-initio</i> calculations
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| title_short |
Theoretical investigations of β-Ga<sub>2</sub>O<sub>3</sub>, β-Ga<sub>2</sub>Se<sub>3</sub> and β-Ga<sub>2</sub>Te<sub>3</sub> using <i>ab-initio</i> calculations
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| title_full |
Theoretical investigations of β-Ga<sub>2</sub>O<sub>3</sub>, β-Ga<sub>2</sub>Se<sub>3</sub> and β-Ga<sub>2</sub>Te<sub>3</sub> using <i>ab-initio</i> calculations
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| title_fullStr |
Theoretical investigations of β-Ga<sub>2</sub>O<sub>3</sub>, β-Ga<sub>2</sub>Se<sub>3</sub> and β-Ga<sub>2</sub>Te<sub>3</sub> using <i>ab-initio</i> calculations
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| title_full_unstemmed |
Theoretical investigations of β-Ga<sub>2</sub>O<sub>3</sub>, β-Ga<sub>2</sub>Se<sub>3</sub> and β-Ga<sub>2</sub>Te<sub>3</sub> using <i>ab-initio</i> calculations
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| title_sort |
theoretical investigations of β-ga<sub>2</sub>o<sub>3</sub>, β-ga<sub>2</sub>se<sub>3</sub> and β-ga<sub>2</sub>te<sub>3</sub> using <i>ab-initio</i> calculations
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University of Toledo / OhioLINK
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2012
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| url |
http://rave.ohiolink.edu/etdc/view?acc_num=toledo1331822465
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| work_keys_str_mv |
AT rajalingamsankeerth theoreticalinvestigationsofbgasub2subosub3subbgasub2subsesub3subandbgasub2subtesub3subusingiabinitioicalculations
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1719431477988425728
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