Wang Changqing, Chen Weiguang, Xie Jingpei
Collaborative Innovation Center of Nonferrous Metals of Henan Province, College of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China.
Department of Mathematics and Physics, Luoyang Institute of Science and Technology, Luoyang 471023, China.
Materials (Basel). 2021 Jan 29;14(3):630. doi: 10.3390/ma14030630.
In this work, the effects of 20 transition element additions on the interfacial adhesion energy and electronic structure of Al(111)/6H-SiC(0001) interfaces have been studied by the first-principles method. For pristine Al(111)/6H-SiC(0001) interfaces, both Si-terminated and C-terminated interfaces have covalent bond characteristics. The C-terminated interface has higher binding energy, which is mainly due to the stronger covalent bond formed by the larger charge transfer between C and Al. The results show that the introduction of many transition elements, such as 3d transitional group Mn, Fe, Co, Ni, Cu, Zn and 4d transitional group Tc, Ru, Rh, Pd, Ag, can improve the interfacial adhesion energy of the Si-terminated Al(111)/6H-SiC(0001) interface. However, for the C-terminated Al(111)/6H-SiC(0001) interface, only the addition of Co element can improve the interfacial adhesion energy. Bader charge analysis shows that the increase of interfacial binding energy is mainly attributed to more charge transfer.
在本工作中，通过第一性原理方法研究了20种过渡元素的添加对Al(111)/6H-SiC(0001)界面的界面粘附能和电子结构的影响。对于原始的Al(111)/6H-SiC(0001)界面，Si端和C端界面均具有共价键特征。C端界面具有更高的结合能，这主要是由于C与Al之间较大的电荷转移形成了更强的共价键。结果表明，许多过渡元素的引入，如3d过渡族的Mn、Fe、Co、Ni、Cu、Zn以及4d过渡族的Tc、Ru、Rh、Pd、Ag，都可以提高Si端Al(111)/6H-SiC(0001)界面的界面粘附能。然而，对于C端Al(111)/6H-SiC(0001)界面，只有添加Co元素才能提高界面粘附能。巴德电荷分析表明，界面结合能的增加主要归因于更多的电荷转移。
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