摘要：Multifunctional material brings many interesting issues because of various potential device applications. Using first principles calculations, we predict that the graphitic carbon nitride ( g -C4N3) nanotubes can display multifunctional properties for both spintronics and optical device applications. Very interestingly, armchair tubes ( n , n ) with n = 2, 3, 4, 5, 6 and (5, 0) zigzag tubes are found to be half metallic, while zigzag tubes ( n , 0) with n = 4, 6 show an antiferromagnetic ground state with band gaps. However, larger zigzag tubes of (7, 0), (8, 0), and (10, 0) are turned out to be half metallic. Along with the half metallic behavior of the tubes, those tubes seem to be optically transparent in the visible range. Due to these magnetic and optical properties, we suggest that the g -C4N3 nanotubes (CNNTs) can be used for both ideal spintronics and transparent electrode materials. We also explored the stability of magnetic state and nanotube structure using ab initio molecular dynamics. The CNNTs were found to be thermally stable and the magnetic moment was robust against the structural deformation at 300 K. Overall, our theoretical prediction in one dimensional CNNTs may provide a new physics in spintronics and also in other device applications because of potential multifunctional properties.
