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  • 1.
    Rehnlund, David
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Lindgren, Fredrik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Bohme, Solveig
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Nordh, Tim
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry. Uppsala Univ, Angstrom Lab, Dept Chem, Box 538, SE-75121 Uppsala, Sweden..
    Zou, Yiming
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Pettersson, Jean
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Analytical Chemistry.
    Bexell, Ulf
    Dalarna Univ, Sch Technol & Business Studies Mat Technol, Falun, Sweden..
    Boman, Mats
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Edström, Kristina
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Nyholm, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Lithium trapping in alloy forming electrodes and current collectors for lithium based batteries2017In: Energy & Environmental Science, ISSN 1754-5692, E-ISSN 1754-5706, Vol. 10, no 6, p. 1350-1357Article in journal (Refereed)
    Abstract [en]

    Significant capacity losses are generally seen for batteries containing high-capacity lithium alloy forming anode materials such as silicon, tin and aluminium. These losses are generally ascribed to a combination of volume expansion effects and irreversible electrolyte reduction reactions. Here, it is shown, based on e.g. elemental analyses of cycled electrodes, that the capacity losses for tin nanorod and silicon composite electrodes in fact involve diffusion controlled trapping of lithium in the electrodes. While an analogous effect is also demonstrated for copper, nickel and titanium current collectors, boron-doped diamond is shown to function as an effective lithium diffusion barrier. The present findings indicate that the durability of lithium based batteries can be improved significantly via proper electrode design or regeneration of the used electrodes.

  • 2.
    Tsigkourakos, Menelaos
    et al.
    IMEC, B-3001 Leuven, Belgium.;Katholieke Univ Leuven, Dept Phys & Astron, B-3001 Leuven, Belgium..
    Hantschel, Thomas
    IMEC, B-3001 Leuven, Belgium..
    Xu, Zheng
    IMEC, B-3001 Leuven, Belgium.;Katholieke Univ Leuven, Dept Phys & Astron, B-3001 Leuven, Belgium..
    Douhard, Bastien
    IMEC, B-3001 Leuven, Belgium..
    Meersschaut, Johan
    IMEC, B-3001 Leuven, Belgium..
    Zou, Yiming
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Larsson, Karin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Boman, Mats
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Vandervorst, Wilfried
    IMEC, B-3001 Leuven, Belgium.;Katholieke Univ Leuven, Dept Phys & Astron, B-3001 Leuven, Belgium..
    Suppression of boron incorporation at the early growth phases of boron-doped diamond thin films2015In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 212, no 11, p. 2595-2599Article in journal (Refereed)
    Abstract [en]

    The presence of O during the chemical vapour deposition (CVD) of B-doped diamond results in the suppression of B incorporation into the diamond film. In this study, we demonstrate that the amount of residual O within the chamber is higher at the beginning of the diamond growth due to the O-contaminated chamber walls, and is decreased after a certain time period. This leads to a gradual increase of the B incorporation by more than one order of magnitude during the early growth phases of nanocrystalline diamond (NCD). We further show that this suppression of B incorporation at the early growth phases of B-doped diamond is influenced by the growth rate of the film. This is attributed to the constant time period whereby most of the residual O interacts with the B-precursors in the gas phase by forming stable B-O species, which are flushed out from the chamber exhaust. Furthermore, the constant B profile of an NCD film grown in a loadlock hot-filament CVD (HFCVD) system reveals that the amount of residual O is constant and minimal during the growth process. Therefore, our work proves that the use of a loadlock overcomes the B-suppression problem at the early growth phases of diamond, making it the optimal solution for the growth of highly conductive thin diamond films.

  • 3.
    Zou, Yiming
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    The Effect of Various Dopants on Diamond Growth: A Combined Experimental & Theoretical Approach2016Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Diamond is a unique material with many exceptional properties. It has therefore been proven to be an important material for many applications. Moreover, the introduction of dopant species into the gas phase during the CVD growth process has been shown to strongly influence not only the properties and morphology of diamond, but also the growth rate. The purpose with the theoretical part of the present study has been to support and explain the experimental observations regarding the effect of various dopants (nitrogen, phosphorous, sulphur, and boron) on the diamond growth rate. Commonly observed H-terminated diamond surfaces [(111), (110) and (100)-2×1], were thereby carefully investigated using density functional theory under periodic boundary conditions. Based on the assumption that the hydrogen abstraction reaction is the growth rate-limiting step, both the thermodynamic and kinetic aspects of the diamond growth process were found to be severely affected by various dopants. More specifically, the results showed that nitrogen and phosphorous dopants (positioned within the 2nd, 3rd or 4th carbon layer) will cause an enhancement in the growth rate (as compared with non-doped situations). On the other hand, any growth rate improvement does only occur when positioning boron in the 2nd, and sulphur in the 4th, atomic carbon layer. With boron, and sulphur, positioned within the other atomic carbon layers, the growth rates were observed to decrease. In addition, the main purpose with the experimental part of the present study has been to investigate the effect of one specific dopant precursor (TMB) on the boron-doped diamond growth process. The result has shown that the increasing mass flow of TMB will not affect the mechanism of the HFCVD growth process of boron doped diamond. However, a linear boron carrier concentration in the diamond film vs. mass flow rate of TMB was observed. 

    List of papers
    1. Effect of CVD diamond growth by doping with nitrogen
    Open this publication in new window or tab >>Effect of CVD diamond growth by doping with nitrogen
    2013 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 133, no 2, p. 1432-Article in journal (Refereed) Published
    Abstract [en]

    The purpose with the present investigation has been to support and explain the experimental observation made regarding the enhancing effect by N doping on especially the diamond (100)-2 x 1 growth rate. Within the present study, also the commonly observed diamond (111) and (110) surfaces were included, all assumed to be H-terminated. Density functional theory calculations were used, based on a plane wave approach under periodic boundary conditions. It was shown that the surface H abstraction reaction is most probably the rate-limiting step during diamond growth. In addition, the results showed that it is N, substitutionally positioned within the upper diamond surface, that will cause the growth rate improvement, and not nitrogen chemisorbed onto the growing surface in the form of either NH (or NH2). The here presented numerical value for the growth rate enhancement for the diamond (100)-2 x 1 surface is almost identical with the experimentally obtained one (3.7 vs. 3.6). In addition, the (111) and (110) surfaces were shown to undergo a different growth rate enhancement, with about half as much for the (111) and (110) surfaces as compared to the diamond (100)-2 x 1 surface (1.9, 1.7 vs. 3.7). Despite the rate improvement for all surface planes, this difference will bring about a preferred diamond (100) surface texture.

    Keywords
    Diamond, Growth rate enhancement, CVD, Ab initio theory, N doping
    National Category
    Natural Sciences
    Identifiers
    urn:nbn:se:uu:diva-214015 (URN)10.1007/s00214-013-1432-y (DOI)000328347100001 ()
    Available from: 2014-01-08 Created: 2014-01-07 Last updated: 2017-12-06Bibliographically approved
    2. Effect of Sulphur and Phosphorous Doping on the Growth Rate of CVD Diamond (111)
    Open this publication in new window or tab >>Effect of Sulphur and Phosphorous Doping on the Growth Rate of CVD Diamond (111)
    (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731Article in journal (Refereed) Submitted
    Abstract [en]

    The purpose with the present study has been to theoretically investigate the effect of P (or S) doping on the diamond growth rate. The highly symmetric diamond (111) surface, terminated by H atoms, was thereby carefully investigated using density functional theory calculations under periodic boundary conditions. It was shown that both the thermodynamic and kinetic aspects of P (or S) doping during diamond growth will be severely affected by the dopants (as compared with the non-doped situations). More specifically, the results showed that P (positioned within the 2nd, 3rd or 4th layer), will cause an enhancement in the growth rate. On the other hand, any growth rate improvement do only occur when positioning S in the 4th atomic C layer. With S in atomic layers 1, 2 and 3, the growth rates were observed to decrease. These observations did correlate with experimental results.

    Keywords
    Growth rate, CVD, Ab initio theory, P doping, S doping
    National Category
    Inorganic Chemistry
    Identifiers
    urn:nbn:se:uu:diva-271511 (URN)
    Available from: 2016-01-08 Created: 2016-01-08 Last updated: 2017-12-01
    3. Effect of Boron Doping on the CVD Growth Rate of Diamond
    Open this publication in new window or tab >>Effect of Boron Doping on the CVD Growth Rate of Diamond
    2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 19, p. 10658-10666Article in journal (Refereed) Published
    Abstract [en]

    The purpose with the present study has been to theoretically investigate the effect of boron doping on the diamond growth rate. The most frequently observed diamond surface planes (100), (111) and (110) were thereby carefully investigated using density functional theory calculations under periodic boundary conditions. It was shown that both the thermodynamic and kinetic aspects of the diamond growth process will be severely affected by the B dopant (as compared with the non-doped situations). More specifically, the results showed that B (positioned within the 2nd atomic C layer) will cause an enhancement in the growth rate. On the other hand, the effect of B positioned in the other atomic C layers showed a decreased growth rate. These observations did not only correlate with experimental results but did also explain the anomalous variations in the diamond growth rate (i.e., either increase or decrease) with B doping.

    Keywords
    Diamond, Growth rate, CVD, Ab initio theory, B doping
    National Category
    Inorganic Chemistry
    Identifiers
    urn:nbn:se:uu:diva-271512 (URN)10.1021/acs.jpcc.6b02227 (DOI)000376417500059 ()
    External cooperation:
    Funder
    Swedish Research Council
    Available from: 2016-01-08 Created: 2016-01-08 Last updated: 2017-12-01Bibliographically approved
    4. Kinetic Study on the Growth of HFCVD B-doped Diamond
    Open this publication in new window or tab >>Kinetic Study on the Growth of HFCVD B-doped Diamond
    (English)Manuscript (preprint) (Other academic)
    Abstract [en]

    The purpose with the present study has been to investigate the effect of trimethylborate on the diamond growth kinetics as a function of the boron carrier concentration in that diamond film. The kinetics of diamond hot filament CVD as a function of different gas compositions and various substrate temperatures were carefully studied. It was shown that the boron carrier concentration depended mainly on the boron concentration in the gas phase, but it is also various relative to the growth mechanism changes from surface kinetic to mass transport. However, trimethylborate did not alter the kinetics or HFCVD diamond growth mechanism at a measurable level. Moreover, Raman spectroscopy revealed that trimethylborate affected the quality of B-doped diamond films. 

    Keywords
    Boron doped diamond, HFCVD, Trimethylborate, Chemical kinetic, Boron carrier concentration
    National Category
    Inorganic Chemistry
    Identifiers
    urn:nbn:se:uu:diva-271513 (URN)
    Available from: 2016-01-08 Created: 2016-01-08 Last updated: 2016-02-12
  • 4.
    Zou, Yiming
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Boman, Mats
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Larsson, Karin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Kinetic Study on the Growth of HFCVD B-doped DiamondManuscript (preprint) (Other academic)
    Abstract [en]

    The purpose with the present study has been to investigate the effect of trimethylborate on the diamond growth kinetics as a function of the boron carrier concentration in that diamond film. The kinetics of diamond hot filament CVD as a function of different gas compositions and various substrate temperatures were carefully studied. It was shown that the boron carrier concentration depended mainly on the boron concentration in the gas phase, but it is also various relative to the growth mechanism changes from surface kinetic to mass transport. However, trimethylborate did not alter the kinetics or HFCVD diamond growth mechanism at a measurable level. Moreover, Raman spectroscopy revealed that trimethylborate affected the quality of B-doped diamond films. 

  • 5.
    Zou, Yiming
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Larsson, F.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Larsson, Karin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Effect of CVD diamond growth by doping with nitrogen2013In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 133, no 2, p. 1432-Article in journal (Refereed)
    Abstract [en]

    The purpose with the present investigation has been to support and explain the experimental observation made regarding the enhancing effect by N doping on especially the diamond (100)-2 x 1 growth rate. Within the present study, also the commonly observed diamond (111) and (110) surfaces were included, all assumed to be H-terminated. Density functional theory calculations were used, based on a plane wave approach under periodic boundary conditions. It was shown that the surface H abstraction reaction is most probably the rate-limiting step during diamond growth. In addition, the results showed that it is N, substitutionally positioned within the upper diamond surface, that will cause the growth rate improvement, and not nitrogen chemisorbed onto the growing surface in the form of either NH (or NH2). The here presented numerical value for the growth rate enhancement for the diamond (100)-2 x 1 surface is almost identical with the experimentally obtained one (3.7 vs. 3.6). In addition, the (111) and (110) surfaces were shown to undergo a different growth rate enhancement, with about half as much for the (111) and (110) surfaces as compared to the diamond (100)-2 x 1 surface (1.9, 1.7 vs. 3.7). Despite the rate improvement for all surface planes, this difference will bring about a preferred diamond (100) surface texture.

  • 6.
    Zou, Yiming
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Larsson, Fredrik
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences.
    Larsson, Karin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Effect of Sulphur and Phosphorous Doping on the Growth Rate of CVD Diamond (111)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731Article in journal (Refereed)
    Abstract [en]

    The purpose with the present study has been to theoretically investigate the effect of P (or S) doping on the diamond growth rate. The highly symmetric diamond (111) surface, terminated by H atoms, was thereby carefully investigated using density functional theory calculations under periodic boundary conditions. It was shown that both the thermodynamic and kinetic aspects of P (or S) doping during diamond growth will be severely affected by the dopants (as compared with the non-doped situations). More specifically, the results showed that P (positioned within the 2nd, 3rd or 4th layer), will cause an enhancement in the growth rate. On the other hand, any growth rate improvement do only occur when positioning S in the 4th atomic C layer. With S in atomic layers 1, 2 and 3, the growth rates were observed to decrease. These observations did correlate with experimental results.

  • 7.
    Zou, Yiming
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Larsson, Karin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    Effect of Boron Doping on the CVD Growth Rate of Diamond2016In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 19, p. 10658-10666Article in journal (Refereed)
    Abstract [en]

    The purpose with the present study has been to theoretically investigate the effect of boron doping on the diamond growth rate. The most frequently observed diamond surface planes (100), (111) and (110) were thereby carefully investigated using density functional theory calculations under periodic boundary conditions. It was shown that both the thermodynamic and kinetic aspects of the diamond growth process will be severely affected by the B dopant (as compared with the non-doped situations). More specifically, the results showed that B (positioned within the 2nd atomic C layer) will cause an enhancement in the growth rate. On the other hand, the effect of B positioned in the other atomic C layers showed a decreased growth rate. These observations did not only correlate with experimental results but did also explain the anomalous variations in the diamond growth rate (i.e., either increase or decrease) with B doping.

1 - 7 of 7
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