Electronic Structure and Photo-catalysis Properties of Hetero Bilayered Materials

Abstract

This thesis is dedicated to the synthesis of LiZnO and MgZnO based semiconductor materials for photocatalysis. As solar cell is an efficient device for clean energy production. To enhance the efficiency of such type of clean energy devices an efficient photocatalytic material is required for proper working. The efficiency of photocatalysis water-splitting reaction has been limited. However, to solve this issue we will develop a simple and novel reaction mechanism as well as an important need for stable and highly efficient catalytic materials. Therefore, in this research work LiZnO and MgZnO semiconductor materials was made by sol-gel method. To analyze the structural properties of the synthesized samples XRD has been carried out and find out one phases in LiZnO and MgZnO materials. By using RAMAN and UV spectroscopy, to detect vibrational, rotational, and other states in a molecular system and optical properties have been studied of materials respectively. From the graphs of electrochemical characterizations, we conclude that the best performance among two prepared samples is given by the sample MgZnO. The reason is that MgZnO behaves like a good photocatalyst as compared to that of LiZnO. Further DFT calculations was performed to study electronic structure, current density and optical properties of the material.