Maluta, N. E.Maphanga, R. R.Kirui, J. KMlotshwa, Thokozane Mxolisi2021-02-032021-02-032020-08-24Mlotshwa, 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>.http://hdl.handle.net/11602/1665MSc (Physics)Department of PhysicsThe 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.1 online resource (xi, 88 leaves : color illustrations, color maps)enUniversity of VendaCu2ZnSnS4Density functional theoryUCTDElectronic propertiesOptical propertiesDoped and undopedDissertationMlotshwa TM. Density functional theory study of copper zinc tin (Cu2ZnSnS4) with Calcium and Barium. []. , 2020 [cited yyyy month dd]. Available from: http://hdl.handle.net/11602/1665Mlotshwa, T. M. (2020). <i>Density functional theory study of copper zinc tin (Cu2ZnSnS4) with Calcium and Barium</i>. (). . Retrieved from http://hdl.handle.net/11602/1665Mlotshwa, Thokozane Mxolisi. <i>"Density functional theory study of copper zinc tin (Cu2ZnSnS4) with Calcium and Barium."</i> ., , 2020. http://hdl.handle.net/11602/1665TY - Dissertation AU - Mlotshwa, Thokozane Mxolisi AB - 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. DA - 2020-08-24 DB - ResearchSpace DP - Univen KW - Cu2ZnSnS4 KW - Density functional theory KW - Electronic properties KW - Optical properties KW - Doped and undoped LK - https://univendspace.univen.ac.za PY - 2020 T1 - Density functional theory study of copper zinc tin (Cu2ZnSnS4) with Calcium and Barium TI - Density functional theory study of copper zinc tin (Cu2ZnSnS4) with Calcium and Barium UR - http://hdl.handle.net/11602/1665 ER -