期刊
NANOSCALE
卷 14, 期 3, 页码 930-938出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1nr07054a
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资金
- National Natural Science Foundation of China [12074154, 11904142, 11722433, 12004065]
- Six Talent Peaks Project
- 333 High-level Talents Project of Jiangsu Province
- Natural Science Research Projects of Colleges and Universities in Jiangsu Province [19KJB140001]
Three thermodynamically stable B-rich 2D B-N compounds, particularly B2N, were predicted with ultraflat surface, direct band gap, and high carrier mobility, making them promising for advanced field-effect transistors.
Two-dimensional materials with a planar lattice, suitable direct band gap, and high and highly anisotropic carrier mobility are desirable for the development of advanced field-effect transistors. Here we predict three thermodynamically stable B-rich 2D B-N compounds with the stoichiometries of B2N, B3N, and B4N using a combination of crystal structure searches and first-principles calculations. Among them, B2N has an ultraflat surface and consists of eight-membered B6N2 and pentagonal B3N2 rings. The eight-membered B6N2 rings are linked to each other through both edge-sharing (in the y direction) and bridging B3N2 pentagons (in the x direction). B2N is a semiconductor with a direct band gap of 1.96 eV, and the nature of the direct band gap is well preserved in bilayer B2N. The hole mobility of B2N is as high as 0.6 x 10(3) cm(2) V-1 s(-1) along the y direction, 7.5 times that in the x direction. These combined novel properties render the B2N monolayer as a natural example in the field of two-dimensional functional materials with broad application potential for use in field-effect transistors.
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