Robina Ashraf / Saleh Asif
Computational materials science has revolutionized the discovery and design of advanced functional materials by enabling accurate prediction of their properties before experimental realization. Among II-VI semiconductors, cubic cadmium sulfide (c-CdS) has emerged as a material of considerable interest because of its outstanding electronic, optical, and mechanical characteristics, making it suitable for applications in photovoltaics, optoelectronics, photodetectors, light-emitting devices, and nanotechnology. This book presents a comprehensive first-principles investigation of the structural, electronic, optical, and elastic properties of cubic cadmium sulfide using Density Functional Theory (DFT). It systematically explores crystal structure optimization, electronic band structure, density of states, optical response, dielectric properties, elastic constants, and mechanical stability to provide a detailed understanding of the material’s fundamental behavior. The study demonstrates how quantum-mechanical simulations can complement experimental research by providing reliable predictions of material performance and guiding the development of next-generation semiconductor devices. The computational results are discussed in the context of established theoretical and experimental findings, highlighting the effectiveness of DFT as a powerful tool for materials research. Intended for graduate students, researchers, physicists, materials scientists, chemists, and engineers, this monograph serves as both an introduction to first-principles computational methods and a specialized reference on cubic CdS. By combining theoretical foundations with practical applications, it offers valuable insights for researchers working in computational materials science, semiconductor physics, and advanced electronic and optoelectronic technologies.
