Department of Physics

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    Electronic Structure and Photo-catalysis Properties of Hetero Bilayered Materials
    (Library Information Services, COMSATS University Islamabad, Lahore Campus, 2022) Humaira Rafique; CIIT/FA20-RPH-013/LHR; Dr. Farah Alvi; LHR TP 7976
    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.
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    Electronic Structure and Energy Application of Layered Carbide Materials
    (Library Information Services, COMSATS University Islamabad, Lahore Campus, 2022) Maria Sarfraz; CIIT/FA20-RPH-015/LHR; Dr. Rizwan Raza; LHR TP 7978
    This project prepares the silicon carbide and MgZnO-based semiconductor materials for photocatalysis applications. An efficient photocatalytic material is required for proper working to enhance the efficiency of clean energy devices. The efficiency of photocatalysis water-splitting reaction has been limited. However, carbide and zinc oxide-based catalysts are developed to address such issues and discuss the reaction mechanism. Therefore, in this research work, SiC composite is made by hydrothermal method while MgZnO semiconductor materials are made by sol-gel method. To analyze the synthesized samples' structural properties, XRD has been carried out and find out SiC composite and MgZnO materials. RAMAN and UV spectroscopy is used to detect vibrational, rotational, and other states in a molecular system, and materials' optical properties have been studied, respectively. Further, electrochemical characterizations include EIS, Linear sweep voltammetry, and cyclic voltammetry. It has been observed that both materials are actively involved in electrochemical reactions. It can be concluded that the best performance among the two prepared samples is given by the model MgZnO. The reason is that MgZnO behaves like a promising photocatalyst compared to that SiC. Theoretical studies have been performed using Density Functional theory calculations to study the optical parameters, electronic structure, the density of states, and band gap