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

Abstract

Boron (B) termination plays an important role in determining the surface properties of 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 the high-symmetry adsorption sites having novel electron affinity (EA) property. In this work, using global structure prediction method and first-principle calculations, four kinds of B-diamond (100) surfaces with 0.5 monolayer (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 as α, β, and γ) coverages obtained are dynamically and thermally stable. The calculations reveal that B termination effectively modulates the EA of 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 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 a theoretical guidance for the design and fabrication of B-diamond-based electronic devices.

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Article information


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

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
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, Accepted Manuscript , DOI: 10.1039/D0CP00121J

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