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Issue 15, 2020
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Boron-terminated diamond (100) surfaces with promising structural and electronic properties

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Abstract

Boron (B) termination plays an important role in determining the surface properties of the diamond (100) surface. A recent study [J. Mater. Chem. C, 2019, 7, 9756] reported a stable surface structure with one B atom per carbon atom based on high-symmetry adsorption sites having a negative electron affinity (EA) property. In this work, using the global structure prediction method and first-principle calculations, four kinds of B-diamond (100) surfaces with 0.5 monolayers (0.5 ML, one B atom per two carbon atoms), and 1 ML-α, 1 ML-β, and 1 ML-γ (one B atom per carbon atom with three types of configurations known as α, β, and γ) coverages obtained are dynamically and thermally stable. The calculations reveal that B termination effectively modulates the EA of the diamond (100) surface. The 0.5 ML coverage has a small positive EA of 0.24 eV, while the latter three 1 ML coverages with different configurations possess the negative EA of −1.27, −1.25, and −0.76 eV, respectively, due to the difference in charge accumulation and surface dipole moment. Moreover, the B-related surface states are introduced into the bandgap of the bulk diamond, and the band dispersions of the surface states are small (large) in 0.5 ML and 1 ML-γ (1 ML-α and 1 ML-β) as a consequence of the different arrangements of B atoms and the bond lengths between B atoms on the surface. Our finding provides theoretical guidance for the design and fabrication of B-diamond-based electronic devices.

Graphical abstract: Boron-terminated diamond (100) surfaces with promising structural and electronic properties

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Article information


Submitted
09 Jan 2020
Accepted
19 Mar 2020
First published
19 Mar 2020

Phys. Chem. Chem. Phys., 2020,22, 8060-8066
Article type
Paper

Boron-terminated diamond (100) surfaces with promising structural and electronic properties

Z. Sun, M. Yang, X. Wang, P. Wang, C. Zhang, N. Gao and H. Li, Phys. Chem. Chem. Phys., 2020, 22, 8060
DOI: 10.1039/D0CP00121J

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