Electronic properties of several two dimensional halides from ab initio calculations

Scholarly Works

• Rakesh Roshan, S. C.; Yedukondalu, N.; Rajaboina, R. K.; Huang, H.-T.; Ehm, L.; Parise, J. B. Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials. Inorganic chemistry 2024, 63, 3781–3794. doi:10.1021/acs.inorgchem.3c03951
• Barhoumi, M. Electronic and optical properties of ScOX (F, Cl, Br) two-dimensional materials scandium based-material using Ab initio calculations. Results in Physics 2024, 57, 107383. doi:10.1016/j.rinp.2024.107383
• Barhoumi, M.; Bouzidi, S.; Said, M. Electronic band structures and optical properties of 2D XOF (X = Ga or In) oxyfluoride monolayers using density functional theory and GW approximation. Results in Physics 2023, 51, 106744. doi:10.1016/j.rinp.2023.106744
• Barhoumi, M.; Said, I.; Yedukondalu, N.; Said, M. First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS. Results in Physics 2023, 48, 106438. doi:10.1016/j.rinp.2023.106438
• Barhoumi, M. First-principles calculations to investigate electronic band structure, optical and mechanical properties of new CaFCl monolayer. Results in Physics 2023, 45, 106251. doi:10.1016/j.rinp.2023.106251
• Barhoumi, M.; Bouzidi, S.; Sfina, N.; Bouelnor, G. A. A. First-principles calculations to investigate electronic and optical properties of Ti4GaPbX2 (X = C or N) two-dimensional materials. Chemical Physics 2023, 564, 111728. doi:10.1016/j.chemphys.2022.111728
• barhoumi, m. Electronic Band Structures and Spin-Charge Densities of Edge-Functionalized Silicene Nanoribbons as Promising Candidates for Either Optoelectronics or Spintronics Applications. Elsevier BV 2023. doi:10.2139/ssrn.4456543
• Yedukondalu, N.; Shafique, A.; Rakesh Roshan, S. C.; Barhoumi, M.; Muthaiah, R.; Ehm, L.; Parise, J. B.; Schwingenschlögl, U. Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF. ACS applied materials & interfaces 2022, 14, 40738–40748. doi:10.1021/acsami.2c01135
• Meng, B.; Jing, T.; Xiao, W.-Z. First-principle study on the stability, mechanical, electronic, and optical properties of two-dimensional scandium oxyhalides. Materials Chemistry and Physics 2022, 287, 126306. doi:10.1016/j.matchemphys.2022.126306
• Barhoumi, M.; Said, I.; Bouzidi, S.; Said, M. First principles electronic structure, molecular dynamics, and optical properties of GaOF monolayer without and with defects. Materials Science and Engineering: B 2022, 281, 115736. doi:10.1016/j.mseb.2022.115736
• Barhoumi, M.; Said, I.; Sfina, N.; Al-Saleem, N. K.; Ghrib, T. A DFT study of the electronic and optical properties of four 2D thin films. Materials Chemistry and Physics 2022, 286, 126158. doi:10.1016/j.matchemphys.2022.126158
• Xiao, W.-Z.; Xiao, G.; Wang, L. Two-dimensional hexagonal LaOF with ultrawide bandgap, large exciton energy, and low lattice thermal conductivity. Physica E: Low-dimensional Systems and Nanostructures 2022, 140, 115195. doi:10.1016/j.physe.2022.115195
• Barhoumi, M.; Sfina, N. Electronic, Optical, and Elastic Properties of CaFI Monolayer and Acoustic Phonon Dispersion at Hypersonic Frequencies Using Density Functional Theory and beyond with Random Phase Approximation and Bethe-Salpeter Equation. ACS omega 2022, 7, 15338–15349. doi:10.1021/acsomega.1c06437
• Barhoumi, M.; Sfina, N.; Znaidia, S. First-principles calculations of optical properties of 2D CaFBr and BaFBr monolayers. Physica E: Low-dimensional Systems and Nanostructures 2022, 137, 115074. doi:10.1016/j.physe.2021.115074
• Lazaar, K.; Barhoumi, M.; Said, M. A DFT study of GaSe/AlN(ZnO) two-dimensional vdW heterostructure practiced as an encouraging photocatalyst for water splitting. Computational Materials Science 2022, 201, 110912. doi:10.1016/j.commatsci.2021.110912
• Barhoumi, M.; Sfina, N.; Said, M. Electronic properties of SrFCl and SrFBr monolayers using density functional theory and GW approximation. Solid State Communications 2021, 336, 114430. doi:10.1016/j.ssc.2021.114430
• Osanloo, M. R.; Van de Put, M. L.; Saadat, A.; Vandenberghe, W. G. Identification of Two-Dimensional Layered Dielectrics from First Principles. Nature communications 2021, 12, 5051. doi:10.1038/s41467-021-25310-2
• Kunduru, L.; Yedukondalu, N.; Roshan, S. C. R.; Sripada, S.; Sainath, M.; Ehm, L.; Parise, J. B. Pressure-Induced Martensitic Phase Transition and Low Lattice Thermal Conductivity of SrClF. The Journal of Physical Chemistry C 2021, 125, 17261–17270. doi:10.1021/acs.jpcc.1c00800
• Bouzidi, S.; Barhoumi, M.; Said, M. First-principles calculations of optical properties of XFBr (X = Ba or Ca) monolayers. Optik 2021, 236, 166643. doi:10.1016/j.ijleo.2021.166643
• Bouzidi, S.; Barhoumi, M.; Said, M. Optical properties of two-dimensional AlOCl, BaFCl, and BiOCl monolayers using the density functional theory. Optik 2021, 236, 166678. doi:10.1016/j.ijleo.2021.166678

Explore citations to this article at