This work presents an investigation of nanoribbons cut from β_(12)-borophene sheets by applying the density functional theory. In particular, the electronic and magnetic properties of borophene nanoribbons(BNR) are s...This work presents an investigation of nanoribbons cut from β_(12)-borophene sheets by applying the density functional theory. In particular, the electronic and magnetic properties of borophene nanoribbons(BNR) are studied. It is found that all the ribbons considered in this work behave as metals, which is in good agreement with the recent experimental results. β_(12)-BNR has significant diversity due to the existence of five boron atoms in a unit cell of the sheet. The magnetic properties of the ribbons are strongly dependent on the cutting direction and edge profile. It is interesting that a ribbon with a specific width can behave as a normal or a ferromagnetic metal with magnetization at just one edge or two edges. Spin anisotropy is observed in some ribbons, and the magnetic moment is not found to be the same in both edges in an antiferromagnetic configuration. This effect stems from the edge asymmetry of the ribbons and results in the breaking of spin degeneracy in the band structure. Our findings show that β_(12) BNRs are potential candidates for next-generation spintronic devices.展开更多
In this study, the thermoelectric properties of pyrene molecule doped with boron and nitrogen atom at different sites of molecule are investigated using density functional theory and none-equilibrium Greens function f...In this study, the thermoelectric properties of pyrene molecule doped with boron and nitrogen atom at different sites of molecule are investigated using density functional theory and none-equilibrium Greens function formalism in the linear response regime. Our calculations show that when the impurities are added to the edge of the molecule, the anti-resonant peaks will appear in the transmission diagram in the vicinity of the Fermi energy level. So it increases the thermoelectric figure of merit of the system in comparison with the one that the impurity is located in the center of molecule. Additionally, the seebeck coefficient signs are not the same among the B, N, and N ＆ B doped devices, indicating that the types of the carriers can be changed with different types of doping.展开更多
文摘This work presents an investigation of nanoribbons cut from β_(12)-borophene sheets by applying the density functional theory. In particular, the electronic and magnetic properties of borophene nanoribbons(BNR) are studied. It is found that all the ribbons considered in this work behave as metals, which is in good agreement with the recent experimental results. β_(12)-BNR has significant diversity due to the existence of five boron atoms in a unit cell of the sheet. The magnetic properties of the ribbons are strongly dependent on the cutting direction and edge profile. It is interesting that a ribbon with a specific width can behave as a normal or a ferromagnetic metal with magnetization at just one edge or two edges. Spin anisotropy is observed in some ribbons, and the magnetic moment is not found to be the same in both edges in an antiferromagnetic configuration. This effect stems from the edge asymmetry of the ribbons and results in the breaking of spin degeneracy in the band structure. Our findings show that β_(12) BNRs are potential candidates for next-generation spintronic devices.
文摘In this study, the thermoelectric properties of pyrene molecule doped with boron and nitrogen atom at different sites of molecule are investigated using density functional theory and none-equilibrium Greens function formalism in the linear response regime. Our calculations show that when the impurities are added to the edge of the molecule, the anti-resonant peaks will appear in the transmission diagram in the vicinity of the Fermi energy level. So it increases the thermoelectric figure of merit of the system in comparison with the one that the impurity is located in the center of molecule. Additionally, the seebeck coefficient signs are not the same among the B, N, and N ＆ B doped devices, indicating that the types of the carriers can be changed with different types of doping.
