Research on electronic structures and optical properties of zinc-blende aluminum nitride doped with transition metals from first-principles

摘要

Electronic structures and optical properties of zinc-blende aluminum nitride doped with transition metals are investigated. Lu-doped system possesses the most considerate stability with the lowest formation energy of -9.033 eV compared to others. Band structures of systems are introduced to investigate a more excellent semiconductor capacity for Re-doped system with a band gap (E-G) of 0.689 eV, with others having band gaps of 2.120, 2.159, 1.806, 1.837 and 0.879 eV, respectively, much smaller than that of pristine one, 3.113 eV. Moreover, absorption spectra curve reaches the lowest peak of 2.558 x 10(5) cm(-1) for Os-doped system; simultaneously, the system exhibits a relatively negative reflectivity spectra and dielectric loss of 5.620 eV that are extensively expected in solar cell industry, predicting its broad scope of application prospects in photoelectric and microelectronic devices.