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Theoretical Study on Electronic Structure and Optical Properties of GaN:TM(TM=V, Cr, Mn, Fe, Co, Ni)
DONG Yanfeng, LI Ying
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2016, 33 (4):
490-498.
Electronic structure and optical properties of GaN systems doped with transition metals (GaN:TM, TM=V, Cr, Mn, Fe, Co, Ni) are studied with first-principles calculations. Influences of transition metals on electronic structure and optical properties are discussed. It shows that doped materials are direct semiconductors with half-metal property except Fe-doped material. Transition metal impurity introduces defect levels in energy gap of GaN, which is contributed by 3d electron states of transition metals. For GaN:V, Cr, Mn, Co, absorption peaks appear near defect level in low energy region. These peaks can be attributed to transiton between 3d electrons and N-2p electrons.
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