Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 123, Issue 8, Pages 4977-4983Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b12385
Keywords
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Funding
- National Natural Science Foundation of China (NSFC) [11674148, 11334003, 11404159, 11474100]
- Guangdong Natural Science Funds for Distinguished Young Scholars [2014A030306024, 2017B030306008]
- Natural Science Basic Research plan in Shaanxi Province of China [2018JQ1083]
- Shaanxi Provincial Education Department [17JK0041]
- Baoji University of Arts and Sciences Key Research [ZK2017009]
- Center for Computational Science and Engineering of Southern University of Science and Technology
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The successful experimental syntheses of two-dimensional (2D) boron allotropes with intriguing properties have stimulated great interest in searching for novel low-dimensional boron. By using high-throughput first-principles calculations, we proposed a new stable 2D boron with a bilayer structure (P6-boron), composed of the building blocks of buckled B-12 cluster. We showed the possibility of experimental syntheses of P6-boron on metal substrates and proposed a strategy to pursue for P6-boron by the B-12 clusters self-assembly. Specifically, P6-boron possesses a topologically nontrivial Dirac nodal line, which is protected by the mirror reflection symmetry. Furthermore, we employed a low-energy effective k.p model to prove the existence of the nodal line solution. In addition, the topological analysis of bonding suggests that the chemical bonds of P6-boron are all covalent rather than ionic bonds found in bilayer P6/mmm boron. We expect that our findings can favor the low-dissipation high-speed nanoelectronic devices based on 2D boron sheets.
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