Investigation of structural, electronic and optical properties of AgXS2 (X: B, Al, Ga, In) materials

In our world where the population and industrialization are increasing and the sources of fossil energy are decreasing, there is a great increase in scientific studies to satisfy the energy demand and to obtain clean, cheap, high efficiency energy. In particular, the production of solar energy and photovoltaic cells is of great interest. Chalcopyrite semiconductors of type I-III-VI2 have potency to be used as absorbing materials in solar batteries due to their low cost, high absorption coefficients, low toxicity, excellent electrical and optical properties. These semiconductors have been extensively studied because of their usability potential in technological areas as non-linear optical applications, light emitting diodes, optical detectors and solar cells. In this thesis, the structural, electronic and optical properties of AgXS2 (X: B, Al, Ga, In) materials, which are members of I-III-VI2 type chalcopyrite semiconductors family, have been investigated by density functional theory which is a theoretical model. The results obtained for all materials are compared with the theoretical and experimental data available in the literature. Within the scope of this thesis, the optical properties of AgBS2 material, which will be examined for the first time, make a great contribution to the original value of the thesis. Finally, using the results of the thesis, the areas of use of the materials to be investigated are discussed.