Electronic structures of an (8, 0) boron nitride/carbon nanotube heterojunction
(8, 0)氮化硼/碳纳米管异质结的电子结构

The electronic structure of the heterojunction is the foundation of the study on its working mechanism. Models of the heterojunctions formed by an(8,0) boron nitride nanotube and an(8,0) carbon nanotube with C-B or C-N interface have been established.The structures of the above heterojunctions were optimized with first-principle calculations based on density functional theory.The rearrangements of the heterojunctions concentrate mainly on their interfaces.The highest occupied molecular orbital and the lowes...