Zobrazeno 1 - 10
of 64
pro vyhledávání: '"L. Debbichi"'
Publikováno v:
Physics Letters A. 383:2922-2927
By means of ab initio calculation based on density-functional theory (DFT), we have investigated the electronic and optical properties of single layer MoSe2 under chemical doping by various groups, such as −H, −OH, −NH2 and −CH3. This work is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5399cd11ea82267952321ed4654c6a7
https://doi.org/10.1016/j.physleta.2019.06.019
https://doi.org/10.1016/j.physleta.2019.06.019
Publikováno v:
The Journal of Physical Chemistry Letters. 10:2135-2142
Lead halide perovskite (APbX3) has recently emerged as a promising active layer in light-emitting diodes (LEDs) as well as an absorber for photovoltaic devices. For better LED properties, it is imp...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2127394796b0b511ded8545e1d92d05b
https://doi.org/10.1021/acs.jpclett.9b00829
https://doi.org/10.1021/acs.jpclett.9b00829
Autor:
Torbjörn Björkman, M. Barhoumi, Dario Rocca, Sébastien Lebègue, L. Debbichi, Moncef Said, Ali Abboud
Publikováno v:
Beilstein Journal of Nanotechnology
Beilstein Journal of Nanotechnology, Vol 10, Iss 1, Pp 823-832 (2019)
Beilstein Journal of Nanotechnology, Vol 10, Iss 1, Pp 823-832 (2019)
Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynam
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6984324ebed39b479965e1d47f984855
https://doi.org/10.3762/bjnano.10.82
https://doi.org/10.3762/bjnano.10.82
Publikováno v:
Applied Surface Science
Applied Surface Science, Elsevier, 2021, 538, pp.148066-. ⟨10.1016/j.apsusc.2020.148066⟩
Applied Surface Science, Elsevier, 2021, 538, pp.148066-. ⟨10.1016/j.apsusc.2020.148066⟩
Using ab initio calculations, we have investigated the electronic properties of the bidimensional ferroelectric heterostructure In2Se3/Bi2Se3. Depending on the direction of the polarization vector of the In2Se3 layer, we found that the In2Se3/Bi2Se3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a983f4dc105d3875312c42098eab7003
https://hal.archives-ouvertes.fr/hal-03494075
https://hal.archives-ouvertes.fr/hal-03494075
Publikováno v:
Journal of Alloys and Compounds
Journal of Alloys and Compounds, Elsevier, 2017, 700, pp.191-197. ⟨10.1016/j.jallcom.2017.01.054⟩
Journal of Alloys and Compounds, Elsevier, 2017, 700, pp.191-197. ⟨10.1016/j.jallcom.2017.01.054⟩
Ab initio calculations of the electronic and magnetic properties of FeRh/MgO (001) interface are reported, focusing on the effects of different atomic terminations. It was found that the Fe-O termination is energetically the most stable. The change i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07ef01f915bc232ec4b114d107bca23b
https://doi.org/10.1016/j.jallcom.2017.01.054
https://doi.org/10.1016/j.jallcom.2017.01.054
Publikováno v:
The Journal of Physical Chemistry C. 121:969-974
Ternary metal halides (A3X2I9) have attracted considerable interest because they have good stability and reduced toxicity compared with Pb-based halide perovskites. The main issue with A3X2I9 is their band gap, which is relatively large for use in a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2722b0c330de97c48a9d52476d130785
https://doi.org/10.1021/acs.jpcc.6b12426
https://doi.org/10.1021/acs.jpcc.6b12426
Publikováno v:
Physics Letters A. 384:126684
From first-principles DFT calculations within the GGA+U approach, we investigated the structural, magnetic and electronic properties of a monolayer of CrTe3 with and without applied strain. Without applied strain, we find that CrTe3 is an antiferroma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b84648ffba794f8e872e8583bf73b08
https://doi.org/10.1016/j.physleta.2020.126684
https://doi.org/10.1016/j.physleta.2020.126684
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6 (15), pp.3098-3103. ⟨10.1021/acs.jpclett.5b01356⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6 (15), pp.3098-3103. ⟨10.1021/acs.jpclett.5b01356⟩
International audience; We use first-principle calculations to investigate the electronic structure of InSe and In2Se3. The interlayer binding energy is found to be in the same range as for other 2D systems, and the monolayers are found to be dynamic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85226b021495baa35bc9cebd06e94068
https://doi.org/10.1021/acs.jpclett.5b01356
https://doi.org/10.1021/acs.jpclett.5b01356
Publikováno v:
Materials Chemistry and Physics. 148:293-298
An ab initio study of the electronic structure, lattice dynamic and thermodynamic properties of paramelaconite Cu 4 O 3 is reported. The insulating, mixed-valence character of Cu 4 O 3 is elucidated by analyzing the band structure and the spin-orbita
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af66fadcfd7fcbd07af998f6f78597ec
https://doi.org/10.1016/j.matchemphys.2014.07.046
https://doi.org/10.1016/j.matchemphys.2014.07.046
Publikováno v:
Annalen der Physik. 526:402-407
First principles calculations have been used to calculate the interlayer binding energy, the phonons frequencies, and the electronic structure of the In3X4 layered systems, with X = Se or Te. Using density functional theory corrected to take into acc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3dd8e94fb3e76525e6ba686e7bb217c
https://doi.org/10.1002/andp.201400159
https://doi.org/10.1002/andp.201400159