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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Study on the Properties of VC(111) and Diamond(111) Interfaces Based on First-Principles Calculations
Xingzhi Pang1, Lang Su1, Weipei Qin1
1State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures, Guangxi Key Laboratory of Processing for Non-Ferrous Metals and Featured Materials, and School of Resources, Environment and Materials, Guangxi University, Nanning, China.
None:
This research utilizes first-principles calculations based on density functional theory (DFT) to conduct an in-depth investigation into the atomic structure and reaction mechanisms at the VC(111)/Diamond(111) interface by constructing a model of the VC(111)/Diamond(111) interface. By conducting thorough analyses of interfacial atomic configurations, adhesion energy, interfacial energy, differential charge density, density of states (DOS), and Mulliken population, it is shown that the C-terminated VC(111)/Diamond(111) interface displays stronger interfacial interactions, greater stability, and superior electronic properties compared to the V-terminated interface. Furthermore, the formation of chemical bonds at the interface facilitates a transition from a mechanical interface to a chemically bonded one, thereby contributing to the improvement of thermal conductivity across the composite interface.
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