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First‐principles study on the adhesive and electronic property of c‐BN(111)/Cu(111) interface
Author(s) -
Wang Shen,
Li Da,
Zeng Qiang,
Xiong Min,
Zhang Qiao,
Wu Kaipeng
Publication year - 2020
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.6732
Subject(s) - stacking , ionic bonding , covalent bond , density functional theory , charge density , materials science , crystallography , electronic structure , density of states , chemical bond , adhesion , molecular orbital , chemistry , condensed matter physics , molecular physics , computational chemistry , molecule , composite material , ion , physics , organic chemistry , quantum mechanics
The interface properties of c‐BN/Cu composite play an important role in its application. In this work, we employed first‐principles calculation to investigate the bonding properties and electronic characteristics of the c‐BN(111)/Cu(111) interface. The adhesion properties, partial density of states (PDOS), charge density, and charge density difference of different interfaces were analyzed. The results show that the interface of B‐termination “OT” stacking mode is the most stable one. The density of states at the c‐BN(111)/Cu(111) interface is similar to that of c‐BN bulk phase, indicating that the electronic states of the c‐BN layer are not affected by the Cu atoms. The PDOS diagram shows that the 2p orbital of B atoms and the 2p orbital of N atoms are hybridized in the c‐BN layer. Besides, 2p orbital of B(N) atoms and 3d orbital of Cu atoms are hybridized in the interface. The covalent bonds and ionic bonds in the interface of N‐termination and B‐termination OT stacking mode structures are stronger than that of “SL” and “TL” stacking mode. So, the OT stacking mode has larger adhesive energy. Furthermore, Cu and c‐BN can form a good coherent interface, which can be used to prepare c‐BN/Cu composites and functional materials with excellent mechanical properties.