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Ti3BN monolayer: the MXene-like material predicted by first-principles calculations
Wang, D. D.; Z. H. Sun; D. X. Han; L. Liu and L. Niu
2017
Source PublicationRsc Advances
Volume7Issue:20
AbstractThe discovery of graphene and other two-dimensional (2D) materials has set the foundation for exploring and designing novel single layered sheets. The family of 2D materials encompasses a wide selection of compositions including almost all the elements of the periodic table and they have the potential to play a fundamental role in the future of electronics, composite materials and energy technology. Therefore, searching for new 2D materials is a big challenge in materials science. In this work, we theoretically designed a monolayer of Ti3BN following the strategy of "atomic transmutation". The Ti3BN monolayer can be considered as three Ti-atomic layers being interleaved with one N-atomic layer and one B-atomic layer, in the sequence of Ti-1-N-Ti-2-B-Ti-3. The moderate cohesive energy, positive phonon frequencies and high melting point are the best guarantees for good stability of Ti3BN. Based on a global minimum structures search using the particle-swarm optimization (PSO) method, Ti3BN is the lowest energy structure in 2D space, which holds great promise for the realization of layered Ti3BN in experiment. Based on density functional theory (DFT) calculations, Ti3BN is intrinsically metallic and its electronic properties can be modulated by varying the surface groups, such as OH or F-termination. If realized in experiment, it may find applications in many aspects.
Indexed Bysci ; ei
Language英语
Document Type期刊论文
Identifierhttp://ir.ciomp.ac.cn/handle/181722/59242
Collection中科院长春光机所知识产出
Recommended Citation
GB/T 7714
Wang, D. D.,Z. H. Sun,D. X. Han,et al. Ti3BN monolayer: the MXene-like material predicted by first-principles calculations[J]. Rsc Advances,2017,7(20).
APA Wang, D. D.,Z. H. Sun,D. X. Han,&L. Liu and L. Niu.(2017).Ti3BN monolayer: the MXene-like material predicted by first-principles calculations.Rsc Advances,7(20).
MLA Wang, D. D.,et al."Ti3BN monolayer: the MXene-like material predicted by first-principles calculations".Rsc Advances 7.20(2017).
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