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Adhesion property and bonding characteristic between TiN and 2D-MoS2: A first-principles study

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Abstract

Adhesion property and bonding characteristic between ceramic TiN and two-dimensional MoS2 (2D-MoS2) were investigated to discuss the feasibility of preparation of MoS2 on TiN by first-principles simulation. The results show that for all interface models constructed, 2D-MoS2 can adhere to TiN by the analysis of work of adhesion (Wad), where the bonding strength of TiN(111) Ti-terminated/2D-MoS2(0001) interface (Ti/S interface) is larger than that of TiN(111) N-terminated/2D-MoS2(0001) interface (N/S interface). By the analysis of charge density and charge density difference of Ti/S interfaces, there is strong aggregation of electron between interfacial atoms, which indicates that chemical bonds are formed between the interfacial atoms at Ti/S interfaces. By partial density of states (PDOS) of interfacial atoms at Ti/S interfaces, the bonding mode of interfacial atoms is the mixture of metal bond and polar covalent bond. In addition, the bonding of interfacial atoms is mainly contributed by hybridization of Ti-3d and S-2p orbitals and the interface metallicity mainly comes from electrons of Ti-3p orbital.

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Acknowledgments

The authors would like to express their gratitude for projects supported by the National Natural Science Foundation of China (No.51771167 and No.51705447).

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Authors and Affiliations

  1. State Key Laboratory of Metastable Materials Science & Technology, Hebei Key Lab for Optimizing Metal Product Technology and Performance, College of Materials Science & Engineering, Yanshan University, Qinhuangdao, 066004, People’s Republic of China

    Lixiang Rao, Wei Shao & Qingxiang Yang

  2. College of Mechanical Engineering, Yanshan University, Qinhuangdao, 066004, People’s Republic of China

    Xiaolei Xing & Yefei Zhou

  3. College of Materials Science & Engineering, University of Science and Technology Beijing, Beijing, 100000, People’s Republic of China

    Huan Liu

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  1. Lixiang Rao
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Rao, L., Liu, H., Shao, W. et al. Adhesion property and bonding characteristic between TiN and 2D-MoS2: A first-principles study. Journal of Materials Research 36, 1990–2000 (2021). https://doi.org/10.1557/s43578-021-00197-3

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