期刊
CHEMISTRY OF MATERIALS
卷 32, 期 16, 页码 6947-6957出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.0c02139
关键词
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资金
- National Natural Science Foundation of China [51872242]
- Fundamental Research Funds for the Central Universities [D5000200142]
- Research Fund of the State Key Laboratory of Solidification Processing (NPU), China [2019-TS-08]
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) through the Element Strategy Initiative to Form Core Research Center
- Japan Society for the Promotion of Science (JSPS) [17H06153]
- Russian Science Foundation [19-72-30043]
- Russian Science Foundation [19-72-30043] Funding Source: Russian Science Foundation
Conventional MAX phases (M is an early transition metal, A represents a p-block element or Cd, and X is carbon or nitrogen) have so far been limited to carbides and/or nitrides. In the present work, a series of stable layered ternary borides were predicted by combining variable-composition evolutionary structure search and first-principles calculations. The predicted Hf2InB2 , Hf2SnB2 , Zr2TIB2 , Zr2PbB2, and Zr(2)InB(2 )show a Ti2InB2 type of structure (space group P6m2, No. 187, Nat. Commun. 2019, 10, 2284), and the structures of Hf3PB4 and Zr3CdB4 share the same space group with Ti2InB2 but belong to a new structure type. These two structural prototypes, M(2)AB(2) and M(3)AB(4) (M is Zr or Hf), have the composition and local structures of MAB phases, but inherit a hexagonal symmetry of MAX phases. Moreover, Hf2BiB and Hf2PbB exhibit a typical structure of conventional MAX phases (Mn+1 AX(n), space group P6(3)/mmc, No. 194). These findings suggest that boron-based ternary compounds may be a new platform of MAX phases. The functionalized two-dimensional (2D) borides derived from the predicted ternary phases are calculated to be with improved mechanical flexibility and adjustable electronic properties relative to the parent ones. In particular, the 2D Hf2B2T2 and Zr2B2T2 (T = F, CI) can transform from metal to semiconductor or semimetal under appropriate compressive biaxial strains. Moreover, the 2D Zr2B2 exhibits a high theoretical lithium-ion (Li+) storage capacity and low Li+ migration energy barriers. These novel properties render 2D boron-based materials promising candidates for applications in flexible electronic devices and Li+ battery anode materials.
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