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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Lattice dynamics and thermodynamic stability of nitride semiconductors surfaces based on ab initio methods.

2017/27/B/ST3/01899

Keywords:

III-nitrides surface stability first principles phonons calculations vibrational entropy surface reactions

Descriptors:

  • ST3_7: Spintronics
  • ST3_6: Macroscopic quantum phenomena: superconductivity, superfluidity, etc.
  • ST3_18:

Panel:

ST3 - Condensed matter physics: structure, electronic properties, fluids, nanosciences, biological physics

Host institution :

Instytut Wysokich Ciśnień Polskiej Akademii Nauk

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Paweł Kempisty 

Number of co-investigators in the project: 3

Call: OPUS 14 - announced on 2017-09-15

Amount awarded: 262 400 PLN

Project start date (Y-m-d): 2018-06-29

Project end date (Y-m-d): 2021-04-28

Project duration:: 34 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Zestaw komputerowy (stacja robocza) (9 000 PLN)

Information in the final report

  • Publication in academic press/journals (9)
  1. Ab initio and thermodynamic picture of Al adsorption of AlN(0001) surface – Role of bond creation and electron transition contributions
    Authors:
    Pawel Kempisty, Pawel Strak, Konrad Sakowski, Yoshihiro Kangawa, Stanislaw Krukowski
    Academic press:
    Applied Surface Science (rok: 2020, tom: 532, strony: 147419), Wydawca: Elsevier B.V.
    Status:
    Published
    DOI:
    10.1016/j.apsusc.2020.147419 - link to the publication
  2. Adsorption of N2 and H2 at AlN(0001) Surface: Ab Initio Assessment of the Initial Stage of Ammonia Catalytic Synthesis
    Authors:
    Pawel Strak, Konrad Sakowski, Pawel Kempisty, Izabella Grzegory, Stanislaw Krukowski
    Academic press:
    The Journal of Physical Chemistry C (rok: 2018, tom: 122, strony: 20301-20311), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.8b05009 - link to the publication
  3. Chemical inactivity of GaN(0001) surface - The role of oxygen adsorption - Ab initio picture
    Authors:
    Pawel Kempisty, Pawel Strak, Konrad Sakowski, Stanislaw Krukowski
    Academic press:
    Materials Science in Semiconductor Processing (rok: 2019, tom: 91, strony: 252-259), Wydawca: Elsevier Ltd.
    Status:
    Published
    DOI:
    10.1016/j.mssp.2018.11.023 - link to the publication
  4. Al coverage of AlN(0001) surface and Al vapor pressure – thermodynamic assessment based on ab initio calculations
    Authors:
    Pawel Strak, Ashfaq Ahmad, Pawel Kempisty, Jacek Piechota, Konrad Sakowski, Grzegorz Nowak, Yoshihiro Kangawa, Jan Łażewski, Stanislaw Krukowski
    Academic press:
    Applied Surface Science (rok: 2021, ), Wydawca: Elsevier B.V.
    Status:
    Submitted
    DOI:
    brak - link to the publication
  5. Facet stability of GaN during tri-halide vapor phase epitaxy: an ab initio-based approach
    Authors:
    Daichi Yosho, Yuriko Matsuo, Akira Kusaba, Pawel Kempisty, Yoshihiro Kangawa, Hisashi Murakami and Akinori Koukitu
    Academic press:
    CrystEngComm (rok: 2021, tom: 23, strony: 1423-1428), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D0CE01683G - link to the publication
  6. Adsorption of nitrogen at AlN(000-1) surface – Decisive role of structural and electronic factors
    Authors:
    Pawel Strak, Konrad Sakowski, Jacek Piechota, Ashfaq Ahmad, Izabella Grzegory, Yoshihiro Kangawa, Stanislaw Krukowski
    Academic press:
    Surface Science (rok: 2021, tom: 713, strony: 121891), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.susc.2021.121891 - link to the publication
  7. Critical Evaluation of Various Spontaneous Polarization Models and Induced Electric Fields in III-Nitride Multi-Quantum Wells
    Authors:
    Ashfaq Ahmad, Pawel Strak, Kamil Koronski, Pawel Kempisty, Konrad Sakowski, Jacek Piechota, Izabella Grzegory, Aleksandra Wierzbicka, Serhii Kryvyi, Eva Monroy, Agata Kaminska, Stanislaw Krukowski
    Academic press:
    Materials (rok: 2021, tom: 14, strony: 4935), Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
    Status:
    Published
    DOI:
    10.3390/ma14174935 - link to the publication
  8. Evolution of the free energy of the GaN(0001) surface based on first-principles phonon calculations
    Authors:
    Pawel Kempisty, Yoshihiro Kangawa
    Academic press:
    Physical Review B (rok: 2019, tom: 100, strony: 85304), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.100.085304 - link to the publication
  9. Catalytic Synthesis of Nitric Monoxide at the AlN (0001) Surface: Ab Initio Analysis
    Authors:
    Pawel Strak, Konrad Sakowski, Pawel Kempisty, Izabella Grzegory, Stanislaw Krukowski
    Academic press:
    The Journal of Physical Chemistry C (rok: 2019, tom: 123, strony: 10893-10906), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.8b12472 - link to the publication

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