Journal of Jishou University(Natural Sciences Edition)

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First-Principle Study of the Electronic and Optical Properties of Ti2O3

YUAN Feng,ZHANG Haifeng,LU Shixiang   

  1. (1.School of Mechanical Engineering,Jinzhong University,Jinzhong 030619,Shanxi China;2.College of Arts and Sciences,Shanxi Agricultural University,Taigu 030801,Shanxi China;3.School of Chemistry,Beijing Institute of Technology,Beijing 100081,China)
  • Online:2016-07-25 Published:2016-07-19


This work investigates structural,electronic,and optical properties of Ti2O3 using the first-principle density functional theory calculations. The results reveals that the Ti and O atoms form covalent bonds,that the valence band and conduction band of Ti2O3 are both predominantly composed of Ti-3d states,and the peaks of the optical absorption spectra of Ti2O3 and the imaginary part of the dielectric function are corresponding in the lower energy region. These results reveal the microscopic mechanisms of the electron transitions of Ti2O3. caused by optical radiation.

Key words: Ti2O3, density functional theory, electronic properties, optical properties

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