Topological Bonding and Electronic Properties of Cd43Te28 Semiconductor Material with Microporous Structure

Abstract

CdTe is a II–VI semiconductor material with excellent characteristics and has demonstrated promising potential for application in the photovoltaic field. The electronic properties of Cd43Te28 with microporous structures are investigated based on density functional theory. The newly established binding‐energy and bond‐charge model is used to convert the value of Hamiltonian into bonding values. A method is provided for describing topological chemical bonds by atomic coordinates and wave phases. The dynamic process of the wave function with time and the magic cube matrix are also discussed. This study provides an innovative method and technology for the accurate analysis of the topological bonding and electronic properties of microporous semiconductor materials.