Negative electron affinity from aluminium on the diamond (1 0 0) surface: a theoretical study

Paul May; Neil Allan; Michael James; Alex Croot

doi:10.1088/1361-648X/aac041

Negative electron affinity from aluminium on the diamond (1 0 0) surface: a theoretical study

Paul May, Neil Allan, Michael James, Alex Croot

Research output: Contribution to journal › Article (Academic Journal) › peer-review

28 Citations (Scopus)

588 Downloads (Pure)

Abstract

Density functional theory calculations were performed to model the adsorption of up to 1 monolayer (ML) of aluminium on the bare and O-terminated (1 0 0) diamond surface. Large adsorption energies of up to −6.36 eV per atom are observed for the Al-adsorbed O-terminated diamond surface. Most adsorption sites give a negative electron affinity (NEA), with the largest NEAs −1.47 eV on the bare surface (1 ML coverage) and −1.36 eV on the O-terminated surface (0.25 ML coverage). The associated adsorption energies per Al atom for these sites are −4.11 eV and −5.24 eV, respectively. Thus, with suitably controlled coverage, Al on diamond shows promise as a thermally-stable surface for electron emission applications.

Original language	English
Article number	235002
Number of pages	10
Journal	Journal of Physics Condensed Matter
Volume	30
Issue number	23
Early online date	15 May 2018
DOIs	https://doi.org/10.1088/1361-648X/aac041
Publication status	Published - 13 Jun 2018

Research Groups and Themes

Physical & Theoretical

Keywords

Diamond
negative electron affinity
Aluminium

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10.1088/1361-648X/aac041

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28 Citations
3 Article (Academic Journal)
1 Review article (Academic Journal)

Oxygen-terminated diamond: insights into the correlation between surface oxygen configurations and work function values
Zulkharnay, R., Zulpukarova, G. & May, P. W., 15 Jun 2024, In: Applied Surface Science. 658, 9 p., 159776.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
25 Citations (Scopus)
A review of surface functionalisation of diamond for thermionic emission applications
James, M., Fogarty, F., Zulkharnay, R., Fox, N. A. & May, P. W., 1 Jan 2021, In: Carbon. 171, p. 532-550 19 p.
Research output: Contribution to journal › Review article (Academic Journal) › peer-review

Open Access
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46 Citations (Scopus)

420 Downloads (Pure)
Experimental Studies of Electron Affinity and Work Function from Aluminium on Oxidized Diamond (100) and (111) Surfaces
May, P. W., James, M. C., Cattelan, M., Fox, N. A., Silva, R. & Silva, R., 1 Jul 2021, In: physica status solidi (b). 258, 7, 13 p., 2100027.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
File
14 Citations (Scopus)

200 Downloads (Pure)

Data from Negative Electron Affinity arising from Aluminium on the Diamond (100) Surface
May, P. (Creator), Allan, N. (Contributor), James, M. (Contributor) & Croot, A. (Contributor), University of Bristol, 17 Apr 2018
DOI: 10.5523/bris.2fceiuzvtolvl2jd1ll285tzrz, http://data.bris.ac.uk/data/dataset/2fceiuzvtolvl2jd1ll285tzrz
Dataset

HPC (High Performance Computing) and HTC (High Throughput Computing) Facilities
Alam, S. R. (Manager), Williams, D. A. G. (Manager), Eccleston, P. E. (Manager) & Greene, D. (Manager)
Facility/equipment: Facility

Cite this

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title = "Negative electron affinity from aluminium on the diamond (1 0 0) surface: a theoretical study",

abstract = "Density functional theory calculations were performed to model the adsorption of up to 1 monolayer (ML) of aluminium on the bare and O-terminated (1 0 0) diamond surface. Large adsorption energies of up to −6.36 eV per atom are observed for the Al-adsorbed O-terminated diamond surface. Most adsorption sites give a negative electron affinity (NEA), with the largest NEAs −1.47 eV on the bare surface (1 ML coverage) and −1.36 eV on the O-terminated surface (0.25 ML coverage). The associated adsorption energies per Al atom for these sites are −4.11 eV and −5.24 eV, respectively. Thus, with suitably controlled coverage, Al on diamond shows promise as a thermally-stable surface for electron emission applications.",

keywords = "Diamond, negative electron affinity, Aluminium",

author = "Paul May and Neil Allan and Michael James and Alex Croot",

year = "2018",

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language = "English",

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T2 - a theoretical study

AU - May, Paul

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Y1 - 2018/6/13

N2 - Density functional theory calculations were performed to model the adsorption of up to 1 monolayer (ML) of aluminium on the bare and O-terminated (1 0 0) diamond surface. Large adsorption energies of up to −6.36 eV per atom are observed for the Al-adsorbed O-terminated diamond surface. Most adsorption sites give a negative electron affinity (NEA), with the largest NEAs −1.47 eV on the bare surface (1 ML coverage) and −1.36 eV on the O-terminated surface (0.25 ML coverage). The associated adsorption energies per Al atom for these sites are −4.11 eV and −5.24 eV, respectively. Thus, with suitably controlled coverage, Al on diamond shows promise as a thermally-stable surface for electron emission applications.

AB - Density functional theory calculations were performed to model the adsorption of up to 1 monolayer (ML) of aluminium on the bare and O-terminated (1 0 0) diamond surface. Large adsorption energies of up to −6.36 eV per atom are observed for the Al-adsorbed O-terminated diamond surface. Most adsorption sites give a negative electron affinity (NEA), with the largest NEAs −1.47 eV on the bare surface (1 ML coverage) and −1.36 eV on the O-terminated surface (0.25 ML coverage). The associated adsorption energies per Al atom for these sites are −4.11 eV and −5.24 eV, respectively. Thus, with suitably controlled coverage, Al on diamond shows promise as a thermally-stable surface for electron emission applications.

KW - Diamond

KW - negative electron affinity

KW - Aluminium

U2 - 10.1088/1361-648X/aac041

DO - 10.1088/1361-648X/aac041

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JF - Journal of Physics Condensed Matter

IS - 23

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ER -

Negative electron affinity from aluminium on the diamond (1 0 0) surface: a theoretical study

Abstract

Research Groups and Themes

Keywords

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Handle.net

Embargoed Document

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Research output

Oxygen-terminated diamond: insights into the correlation between surface oxygen configurations and work function values

A review of surface functionalisation of diamond for thermionic emission applications

Experimental Studies of Electron Affinity and Work Function from Aluminium on Oxidized Diamond (100) and (111) Surfaces

Datasets

Data from Negative Electron Affinity arising from Aluminium on the Diamond (100) Surface

Equipment

HPC (High Performance Computing) and HTC (High Throughput Computing) Facilities

Cite this