Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Appling advanced electronic structure methods to modelling of electronic, structural and thermodynamic properties of defects and dopants in group-IV semiconductors

2012/05/E/ST8/03104

Keywords:

density functional theory hybrid functionals group-IV semiconductors point defects dopants electronic structure thermodynamics

Descriptors:

  • ST8_8: Mechanics of solids
  • ST8_3: Computational engineering, computer-aided modelling, design and manufacturing

Panel:

ST8 - Production and processes engineering: modelling, product design, process design and control, construction methods and engineering, power units and systems

Host institution :

Politechnika Warszawska, Wydział Inżynierii Materiałowej

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Piotr Śpiewak 

Number of co-investigators in the project: 4

Call: SONATA BIS 1 - announced on 2012-03-15

Amount awarded: 1 122 200 PLN

Project start date (Y-m-d): 2013-03-06

Project end date (Y-m-d): 2019-01-05

Project duration:: 70 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Komputer (3 500 PLN)
  2. Pakiet oprogramowanie do wyznaczania właściwości elektronowych, strukturalnych i termodynamicznych materiałów (50 000 PLN)
  3. Komputery (7 000 PLN)

Information in the final report

  • Publication in academic press/journals (8)
  • Book publications / chapters in book publications (1)
  1. Electronic structure and n-type doping in diamond from first principles
    Authors:
    Kamil Czelej, Piotr Śpiewak and Krzysztof J. Kurzydłowski
    Academic press:
    MRS Advances (rok: 2016, tom: 1, strony: 1093-1098), Wydawca: Materials Research Society
    Status:
    Published
    DOI:
    10.1557/adv.2016.87 - link to the publication
  2. Electronic structure of substitutionally doped diamond: Spin-polarized, hybrid density functional theory analysis
    Authors:
    Kamil Czelej, Piotr Śpiewak, Krzysztof J. Kurzydłowski
    Academic press:
    Diamond and Related Materials (rok: 2017, tom: 75, strony: 146-151), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.diamond.2017.03.009 - link to the publication
  3. Clustering of hydrogen, phosphorus, and vacancies in diamond: A density functional theory analysis
    Authors:
    Kamil Czelej, Marcin Roland Zemła, Paulina Kamińska, Piotr Śpiewak, and Krzysztof Jan Kurzydłowski
    Academic press:
    Physical Review B (rok: 2018, tom: 98, strony: 75208), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.98.075208 - link to the publication
  4. Hydrogen passivation of vacancies in diamond: Electronic structure and stability from ab initio calculations
    Authors:
    Kamil Czelej, Piotr Śpiewak
    Academic press:
    MRS Advances (rok: 2017, tom: 2, strony: 309-314), Wydawca: Materials Research Society
    Status:
    Published
    DOI:
    10.1557/adv.2017.100 - link to the publication
  5. Impacts of thermal stress and doping on intrinsic point defect properties and clustering during single crystal silicon and germanium growth from a melt
    Authors:
    J. Vanhellemont, E. Kamiyama, K. Nakamura, P. Śpiewak and K. Sueoka
    Academic press:
    Journal of Crystal Growth (rok: 2017, tom: 474, strony: 96-103), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jcrysgro.2016.12.077 - link to the publication
  6. Quantum behavior of hydrogen-vacancy complexes in diamond
    Authors:
    Kamil Czelej, Marcin Roland Zemła, Piotr Śpiewak, and Krzysztof J. Kurzydłowski
    Academic press:
    Physical Review B (rok: 2018, tom: 98, strony: 235111), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.98.235111 - link to the publication
  7. Review - Properties of Intrinsic Pint Defects in Si and Ge Assessed by Density Functional Theory
    Authors:
    Koji Sueoka, Eiji Kamiyama, Piotr Śpiewak, and Jan Vanhellemont
    Academic press:
    ECS Journal of Solid State Science and Technology - Focus Issues (rok: 2016, tom: 5, strony: P3176-P3195), Wydawca: The Electrochemistry Society
    Status:
    Published
    DOI:
    10.1149/2.0251604jss - link to the publication
  8. Titanium-related color centers in diamond: a density functional theory prediction
    Authors:
    Kamil Czelej, Karol Ćwieka, Piotr Śpiewak and Krzysztof Jan Kurzydłowski
    Academic press:
    Journal of Materials Chemistry C (rok: 2018, tom: 6, strony: 5261-5268), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c8tc00097b - link to the publication
  1. Microdefects modelling in germanium single crystals
    Authors:
    Piotr Śpiewak, Jan Vanhellemont, Krzysztof J. Kurzydłowski
    Book:
    Materials for Energy Infrastructure (rok: 2016, tom: 1, strony: 101-111), Wydawca: Springer Science+Business Media Singapore
    Status:
    Published

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