材料科学
异质结
电子结构
密度泛函理论
从头算
凝聚态物理
电子能带结构
作者
Kan Luo,Qihuang Deng,Xian-Hu Zha,Qing Huang,Joseph S. Francisco,Xiaohui Yu,Yingjie Qiao,Jian He,Shiyu Du
标识
DOI:10.1080/00268976.2015.1014441
摘要
Employing first-principles density functional theory (DFT), the structures and electronic and mechanical properties of Al(111)/ZrB2(0001) heterojunctions are investigated. It is found that both B-terminated ZrB2(0001) and Zr-terminated ZrB2(0001) can form heterojunction interfaces with Al(111) surface. The heterojunction with B-terminated ZrB2(0001) is demonstrated to be most stable by comparing the surface adhesion energies of six different heterojunction models. In the stable configurations, the Al atom is found projecting to the hexagonal hollow site of neighbouring boron layer for the B-terminated ZrB2(001), and locating at the top site of the boron atoms for Zr-terminated ZrB2(001) interface. The mechanisms of interface interaction are investigated by density of states, charge density difference and band structure calculations. It is found that covalent bonds between surface Al atoms and B atoms are formed in the B-terminated heterojunction, whereas the Al atoms and Zr atoms are stabilised by interfa...
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