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DFT calculations of energetic stability and geometry of O-terminated B- and N-doped diamond (111)-1 x 1 surfaces
Shanghai Jiao Tong Univ, Sch Mech Engn, Mech Bldg A728,Dongchuan Rd 800, Shanghai 200240, Peoples R China.
Shanghai Jiao Tong Univ, Sch Mech Engn, Mech Bldg A728,Dongchuan Rd 800, Shanghai 200240, Peoples R China.
Shanghai Jiao Tong Univ, Sch Mech Engn, Mech Bldg A728,Dongchuan Rd 800, Shanghai 200240, Peoples R China.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.ORCID iD: 0000-0002-4156-9442
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2019 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 31, no 26, article id 265002Article in journal (Refereed) Published
Abstract [en]

The non- and O-terminated diamond (1 1 1)-1 x 1 surfaces, with the substitutional B (or N) dopants in different atomic layers, have been modelled in the present study. The influences of the O adsorbates, dopant and dopant position on the adsorption energy, have been studied by performing the density functional theory (DM) calculations. Various parameters were additionally calculated in order to analyze the obtained results: bond lengths, total electron densities, bond populations, atomic charges, Fukui functions (FFs) and density-of-states. Dangling bonds on non-terminated surfaces, O adsorbates, as well as dopants within various atomic layers were all found to induce local effects. In fact, the degree of influences of the dopant on the adsorption energy of the O adsorbates, as well as on parameters like the near-surface bond lengths, total electron density, bond populations and atomic charges, were all found to be dependent on the dopant position. More generally, the deeper the dopant position, the less influence it had on the surface structures and properties. The influences by the dopant in the 1st or 2nd C atomic layer were observed to be significant, but those in the 3rd to 5th C layers were almost negligible. It was also found that the B dopant would decrease the adsorption energy of the adjacent O adsorbates, while the N dopant in the 2nd layer would increase it. Furthermore, the combination of the O adsorbates, together with the dopants within the 1st or 2nd C layer, could induce significant elongation of the bonds between neighboring atoms within the 1st and 2nd layers (i.e. C-C, C-B or C-N bonds). Moreover, all the terminating O atoms could react strongly with either the electrophilic or the nucleophilic species.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2019. Vol. 31, no 26, article id 265002
Keywords [en]
diamond film, oxygen adsorption, boron doping, nitrogen doping, adsorption energy, surface geometry
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-383468DOI: 10.1088/1361-648X/ab152fISI: 000465886600002PubMedID: 30933937OAI: oai:DiVA.org:uu-383468DiVA, id: diva2:1316602
Available from: 2019-05-20 Created: 2019-05-20 Last updated: 2019-05-20Bibliographically approved

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