The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces
The combined effects of geometrical structure and chemical composition on the diamond surface electronic structures have been investigated in the present study by using high-level theoretical calculations. The effects of diamond surface planes [(111) vs. (100)], surface terminations (H, F, OH, O<...
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| Format: | Article |
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MDPI AG
2020-04-01
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| Series: | C |
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| Online Access: | https://www.mdpi.com/2311-5629/6/2/22 |
| _version_ | 1797570626866642944 |
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| author | Karin Larsson |
| author_facet | Karin Larsson |
| author_sort | Karin Larsson |
| collection | DOAJ |
| description | The combined effects of geometrical structure and chemical composition on the diamond surface electronic structures have been investigated in the present study by using high-level theoretical calculations. The effects of diamond surface planes [(111) vs. (100)], surface terminations (H, F, OH, O<sub>ontop</sub>, O<sub>bridge</sub>, vs. NH<sub>2</sub>), and substitutional doping (B, N vs. P), were of the largest interest to study. As a measure of different electronic structures, the bandgaps, work functions, and electron affinities have been used. In addition to the effects by the doping elements, the different diamond surface planes [(111) vs. (100)] were also observed to cause large differences in the electronic structures. With few exceptions, this was also the case for the surface termination species. For example, O<sub>ontop</sub>-termination was found to induce surface electron conductivities for all systems in the present study (except for a non-doped (100) surface). The other types of surface terminating species induced a reduction in bandgap values. The calculated bandgap ranges for the (111) surface were 3.4–5.7 (non-doping), and 0.9–5.3 (B-doping). For the (100) surface, the ranges were 0.9–5.3 (undoping) and 3.2–4.3 (B-doping). For almost all systems in the present investigation, it was found that photo-induced electron emission cannot take place. The only exception is the non-doped NH<sub>2</sub>-terminated diamond (111) surface, for which a direct photo-induced electron emission is possible. |
| first_indexed | 2024-03-10T20:28:16Z |
| format | Article |
| id | doaj.art-8ac6fa456742462c8342d01b7697bd45 |
| institution | Directory Open Access Journal |
| issn | 2311-5629 |
| language | English |
| last_indexed | 2024-03-10T20:28:16Z |
| publishDate | 2020-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | C |
| spelling | doaj.art-8ac6fa456742462c8342d01b7697bd452023-11-19T21:37:43ZengMDPI AGC2311-56292020-04-01622210.3390/c6020022The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond SurfacesKarin Larsson0Department of Chemistry-Ångström Laboratory, Uppsala University, Lägerhyddsvägen 1, 75121 Uppsala, SwedenThe combined effects of geometrical structure and chemical composition on the diamond surface electronic structures have been investigated in the present study by using high-level theoretical calculations. The effects of diamond surface planes [(111) vs. (100)], surface terminations (H, F, OH, O<sub>ontop</sub>, O<sub>bridge</sub>, vs. NH<sub>2</sub>), and substitutional doping (B, N vs. P), were of the largest interest to study. As a measure of different electronic structures, the bandgaps, work functions, and electron affinities have been used. In addition to the effects by the doping elements, the different diamond surface planes [(111) vs. (100)] were also observed to cause large differences in the electronic structures. With few exceptions, this was also the case for the surface termination species. For example, O<sub>ontop</sub>-termination was found to induce surface electron conductivities for all systems in the present study (except for a non-doped (100) surface). The other types of surface terminating species induced a reduction in bandgap values. The calculated bandgap ranges for the (111) surface were 3.4–5.7 (non-doping), and 0.9–5.3 (B-doping). For the (100) surface, the ranges were 0.9–5.3 (undoping) and 3.2–4.3 (B-doping). For almost all systems in the present investigation, it was found that photo-induced electron emission cannot take place. The only exception is the non-doped NH<sub>2</sub>-terminated diamond (111) surface, for which a direct photo-induced electron emission is possible.https://www.mdpi.com/2311-5629/6/2/22diamonddopingsurface terminationelectronic structureband gapwork function |
| spellingShingle | Karin Larsson The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces C diamond doping surface termination electronic structure band gap work function |
| title | The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces |
| title_full | The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces |
| title_fullStr | The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces |
| title_full_unstemmed | The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces |
| title_short | The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces |
| title_sort | combined influence of dopant species and surface termination on the electronic properties of diamond surfaces |
| topic | diamond doping surface termination electronic structure band gap work function |
| url | https://www.mdpi.com/2311-5629/6/2/22 |
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