摘要
The structure of a heterojunction made up of an （8, 0） carbon nanotube and an （8, 0） boron nitride nanotube is achieved through geometry optimization implemented in the CASTEP package. Based on the optimized geometry, the model of the heterojunction is established. Its transport properties are investigated by combining the nonequilibrium Green＇s function with density functional theory. Results show that both the lowest unoccupied molecular orbital and the highest occupied molecular orbital mainly locate on the carbon nanotube section. In the current-voltage characteristic of the heterojunction, a rectification feature is revealed.
The structure of a heterojunction made up of an （8, 0） carbon nanotube and an （8, 0） boron nitride nanotube is achieved through geometry optimization implemented in the CASTEP package. Based on the optimized geometry, the model of the heterojunction is established. Its transport properties are investigated by combining the nonequilibrium Green＇s function with density functional theory. Results show that both the lowest unoccupied molecular orbital and the highest occupied molecular orbital mainly locate on the carbon nanotube section. In the current-voltage characteristic of the heterojunction, a rectification feature is revealed.
基金
Project supported by the Chinese Defence Advance Research Program of Science and Technology,China (GrantNo. 9140A08060407DZ0103)
