Temperature effects, energy shifts, and band entropies of Si semiconductors

Abstract Understanding the electronic properties of silicon semiconductors is important for the preparation of high‐performance semiconductor materials. We calculated the band entropies, electronic structures, and bonding properties of a silicon semiconductor using density functional theory and the binding‐energy and bond‐charge model. The relationship between Si energy and temperature was studied using the tight binding (TB) approximation and bond‐order‐length‐strength (BOLS) theory (BOLS‐TB), with the Si (111) surface as an example. The specific binding energies and bonding properties of Si atoms in different surface atomic layers are discussed by analyzing the X‐ray photoelectron spectra of the Si (111) surface at 953 and 1493 K. This study improves our understanding of how surface properties reflect local bonding states and deepens our understanding of how atomic‐relaxation‐derived Hamiltonian perturbations and temperature influence the binding energy of the surface region. It also contributes to the development of Si‐based semiconductor materials by providing new ideas and methods.