Structural, electronic, and magnetic behaviors of 5d transition metal（TM） atom substituted divacancy（DV） graphene are investigated using first-principles calculations. Different 5d TM atoms（Hf, Ta, W, Re, Os, Ir,...Structural, electronic, and magnetic behaviors of 5d transition metal（TM） atom substituted divacancy（DV） graphene are investigated using first-principles calculations. Different 5d TM atoms（Hf, Ta, W, Re, Os, Ir, and Pt） are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μB, 1.65 μB, and 1.78 μB magnetic moments,respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 e V in their spin up channel with 1.5 μB magnetic moment. Through density of states（DOS） analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51522601 and 51421063)the Program for New Century Excellent Talents in University,China(Grant No.NCET-13-0173)
文摘Structural, electronic, and magnetic behaviors of 5d transition metal（TM） atom substituted divacancy（DV） graphene are investigated using first-principles calculations. Different 5d TM atoms（Hf, Ta, W, Re, Os, Ir, and Pt） are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μB, 1.65 μB, and 1.78 μB magnetic moments,respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 e V in their spin up channel with 1.5 μB magnetic moment. Through density of states（DOS） analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.
