First principles studies of electronic and optical properties of cux compounds

Abstract

CuX (X=S, Se and Te) are known as copper chalcogenides. These compounds are newlineconsidered as optimistic aspirants to study because of their energy related applications, newlineenvironmental adaptability and more abundance in nature. They exhibit metallic behavior newlinein bulk state whereas in thin films these compounds show semiconducting behavior. newlineTheir energy gap in nano scale lies in the range of UV-Visible spectral range and have newlinetremendous applications in optoelectronics. The thermoelectric, photoelectric properties newlineas well as the ionic conductivity make them of possible technological interest as newlinewell as in the use of solar cells. newlineMain objectives of the present research work are as follows: newline To investigate the ground state electronic properties such as energy band structure, newlinedensity of states, electron momentum density of CuX (X=S, Se and Te) newlinecompounds using first-principles methods. newline To investigate optical properties such as dielectric function, absorption, refractive newlineindex, reflectivity, conductivity of CuX (X=S, Se and Te) compounds using firstprinciples newlinemethods. newline To study the size and doping dependent properties of CuSe. The electronic properties newlineof CuSe with S dopant/absorbent have been studied. Further, the structural, newlineoptical and electrical properties of CuSe thin films for photovoltaic applications newlinehave been investigated. newlineWith the aim to successfully bring about the desired objectives, the research work accomplished newlinein the thesis has been divided into six chapters. newline