Density functional theory study of copper zinc tin (Cu2ZnSnS4) with Calcium and Barium

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dc.contributor.advisor Maluta, N. E.
dc.contributor.advisor Maphanga, R. R.
dc.contributor.advisor Kirui, J. K
dc.contributor.author Mlotshwa, Thokozane Mxolisi
dc.date 2020
dc.date.accessioned 2021-02-03T06:33:02Z
dc.date.available 2021-02-03T06:33:02Z
dc.date.issued 2020-08-24
dc.identifier.citation Mlotshwa, Thokozane Mxolisi (2020) Density functional theory study of copper zinc tin (Cu2ZnSnS4) with Calcium and Barium. University of Venda, South Africa.<http://hdl.handle.net/11602/1665>.
dc.identifier.uri http://hdl.handle.net/11602/1665
dc.description MSc (Physics) en_ZA
dc.description Department of Physics
dc.description.abstract The sun is the most important source of renewable energy today. Producing energy from sunlight using cheap, abundant and non-toxic materials is considered a major challenge in the field of solar-electrical energy conversion. Fossil fuel combustion, depletion of non-renewable sources, global warming and environmental degradation are some of the push factors towards clean, non-toxic and environmentally friendly methods of producing electrical energy. To harvest solar energy, a thin film solar cell composed of the Cu2ZnSnS4 (CZTS) semiconductor is a candidate, which can harvest useful amounts of energy. Some of its advantages are the optical direct band gap and high absorption coefficients. In this study, CZTS is investigated as a material for solar cells using first principle method. Thus, structural, electronic and optical properties of pure CZTS and doped CZTS (112) surface were investigated using the density functional theory as implemented in the Cambridge Serial Total Energy Package code. Alkali earth metals, Calcium (Ca) and Barium (Ba) were adsorbed on the CZTS (112) surface using the adsorption locator module. The results suggest that doping with barium rather than calcium could improve the photocatalytic activity on the CZTS based solar cells. Doping using different elements yielded improved optical and electronic properties of the CZTS based solar cells. en_ZA
dc.description.sponsorship NRF en_ZA
dc.format.extent 1 online resource (xi, 88 leaves : color illustrations, color maps)
dc.language.iso en en_ZA
dc.rights University of Venda
dc.subject Cu2ZnSnS4 en_ZA
dc.subject Density functional theory en_ZA
dc.subject Electronic properties en_ZA
dc.subject Optical properties en_ZA
dc.subject Doped and undoped en_ZA
dc.title Density functional theory study of copper zinc tin (Cu2ZnSnS4) with Calcium and Barium en_ZA
dc.type Dissertation en_ZA

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