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Title: First-principles calculations on atomic and electronic properties of Ge/4H-SiC heterojunction
Authors: Xu, B 
Zhu, CJ 
He, XM
Zang, Y
Lin, SH 
Li, LB 
Feng, S 
Lei, QQ 
Issue Date: 2018
Publisher: Hindawi Publishing Corporation
Source: Advances in condensed matter physics, 2018, 8010351, p. 1-9 How to cite?
Journal: Advances in condensed matter physics 
Abstract: First-principles calculation is employed to investigate atomic and electronic properties of Ge/SiC heterojunction with different Ge orientations. Based on the density functional theory, the work of adhesion, relaxation energy, density of states, and total charge density are calculated. It is shown that Ge(110)/4H-SiC(0001) heterointerface possesses higher adhesion energy than that of Ge(111)/4H-SiC(0001) interface, and hence Ge/4H-SiC(0001) heterojunction with Ge[110] crystalline orientation exhibits more stable characteristics. The relaxation energy of Ge(110)/4H-SiC(0001) heterojunction interface is lower than that of Ge(111)/4HSiC( 0001) interface, indicating that Ge(110)/4H-SiC(0001) interface is easier to form at relative low temperature. The interfacial bonding is analysed using partial density of states and total charge density distribution, and the results show that the bonding is contributed by the Ge-Si bonding.
ISSN: 1687-8108
EISSN: 1687-8124
DOI: 10.1155/2018/8010351
Rights: Copyright © 2018 Bei Xu et al. This is an open access article distributed under the Creative Commons Attribution License (, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
The following publication Xu, B., Zhu, C. J., He, X. M., Zang, Y., Lin, S. H., Li, L. B., … & Lei, Q. Q. (2018). First-principles calculations on atomic and electronic properties of Ge/4H-SiC heterojunction. Advances in Condensed Matter Physics, 8010351, 1-9 is available at
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