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DOI	10.1039/c9tc02517k
	Electron affinity of boron-terminated diamond (001) surfaces: A density functional theory study
	Shen W.; Pan Y.; Shen S.; Li H.; Zhang Y.; Zhang G.
发表日期	2019
ISSN	20507534
起始页码	9756
结束页码	9765
卷号	7 期号:31
英文摘要	Boron-terminated bare and oxidized diamond (001) surfaces are first proposed in this paper and are modelled by adsorbing the boron (B) atoms onto the bare and oxidized diamond (001) surfaces, respectively. The electron affinities (EAs) and adsorption energies per B atom of the B-terminated bare and oxidized diamond (001) surfaces were investigated via density functional theory calculations. Applying 1 monolayer (ML) B coverage yields a more negative EA (NEA) than 0.25 ML or 0.5 ML coverage on the bare diamond surfaces, and a larger positive EA (PEA) on the oxidized diamond surfaces. Their positive adsorption energies mean that 1 ML B coverage is energetically favorable on both the bare and oxidized diamond (001) surfaces. The B-terminated bare diamond (001) surfaces with 1 ML coverage have an NEA of up to -1.39 eV, and their adsorption energy is higher than that of hydrogen-terminated diamond (001) surfaces by 1.49 eV, thus they could potentially be applied to create thermally stable electron emission devices. The B-terminated oxidized diamond (001) surfaces (1 ML coverage) have a PEA of up to 3.21 eV, larger than the EAs of ether oxidized (2.39 eV), nitrogen-terminated (3.01 eV), or fluorine-terminated (2.34 eV) diamond (001) surfaces. Consequently, the B-terminated oxidized diamond (001) surfaces show great potential for NV and SiV quantum sensing applications. The Royal Society of Chemistry.
scopus关键词	Adsorption; Boron; Diamonds; Electron affinity; Electron emission; Oxidation; Silicon compounds; Adsorption energies; Density functional theory studies; Diamond surfaces; Diamond(001); Hydrogen-terminated diamond; Oxidized diamond surfaces; Sensing applications; Thermally stable; Density functional theory
来源期刊	Journal of Materials Chemistry C
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/176552
作者单位	School of Power and Mechanical Engineering, Wuhan University, Wuhan, 430072, China; Key Laboratory of Hydraulic Machinery Transients, Wuhan University, Ministry of Education, Wuhan, 430072, China; Shenzhen Institute of Wuhan University, Shenzhen, 518057, China; Department of Electrical Engineering, University of Arkansas, Fayetteville, 85281, United States
推荐引用方式 GB/T 7714	Shen W.,Pan Y.,Shen S.,et al. Electron affinity of boron-terminated diamond (001) surfaces: A density functional theory study[J],2019,7(31).
APA	Shen W.,Pan Y.,Shen S.,Li H.,Zhang Y.,&Zhang G..(2019).Electron affinity of boron-terminated diamond (001) surfaces: A density functional theory study.Journal of Materials Chemistry C,7(31).
MLA	Shen W.,et al."Electron affinity of boron-terminated diamond (001) surfaces: A density functional theory study".Journal of Materials Chemistry C 7.31(2019).