Study on Electronic Structure and Optical Property of Silicon Doped with Transition Metal by First Principles
The First-principles based on plane-wave pseudo-potentials methods was applied to investigate the lattice parameter, electronic structure and optical property of pure Si doped with transition metal. The calculation result show that the lattice parameter decrease for Si doped with Cr and therefore the more stable structure, Si doped with Sc, Ti, V have opposite trend. Hybrid and electron transfer display intensely for Si doped with Cr from that with Sc, Ti, V. the absorption peak is located at the region of 2.42eV-2.80eV and the absorption coefficient increase intensely for doped Cr system.
J. Yu et al., "Study on Electronic Structure and Optical Property of Silicon Doped with Transition Metal by First Principles", Advanced Materials Research, Vols. 217-218, pp. 930-935, 2011