During my doctoral studies, I analyzed the cooperative Jahn-Teller effect (CJT) arising from coupling between different JT centers. My doctoral thesis was entitled "Intermolecular Vibronic Interactions in Fullerene Anions". I continued working on the CJT effect (as a postdoctoral fellow in Nottingham from 2007 to 2009), during which I showed that the CJT between two JT centers could be modeled as a tension (tension) acting on only one JT center.
I moved to Brazil in 2009. At this point, my research interests shifted to electronic structure theory (DFT), phonon calculations and stability, electron-phonon coupling, magnetism, and superconductivity. I am a professor (Adjunct IV level) at the Department of Physics at the Federal University of Rondônia in Porto Velho. I'm a member of the Brazilian Society of Physics and the INCT nanocarbono:
EDUCATION
1- Bachelor's degree in Physics from the Lebanese University (LU) in 1999.
2- Master's degree in Theoretical Physics from the American University of Beirut (AUB) in 2003.
3- Ph.D. in Theoretical Condensed Matter Physics from the University of Nottingham, England (2007).
Unveiling the Stable Semiconducting 1T′-HfCl2 Monolayer: A New 2D Material Celso Alves Do Nascimento Júnior, Elie Albert Moujaes, Maurício Jeomar Piotrowski, Celso Ricardo Caldeira Rêgo, Diego Guedes-Sobrinho, et al. ACS Omega, 2025 Designing novel 2D materials is crucial for advancing next-generation optoelectronic technologies. This work introduces and analyzes the 1T′-HfCl2 monolayer, a novel low-symmetry variant within the 2D transition metal dichloride family. Phonon dispersion calculations reveal no imaginary frequencies, suggesting its dynamical stability. 1T′-HfCl2 exhibits semiconducting behavior with a direct band gap of 1.52 eV, promising for optoelectronics. Strong excitonic effects with a binding energy of 525 meV highlight significant electron–hole interactions typical of 2D systems. Furthermore, the monolayer achieves total reflection of linearly polarized light along the ŷ direction at photon energies above 2.5 eV, showcasing its potential as an optical polarizing filter. Raman spectra calculations also reveal distinct peaks between 96.72 and 270.38 cm–1. The tunable excitonic and optical properties of 1T′-HfCl2 highlight its potential in future functional devices, paving the way for its integration into semiconducting and optoelectronic applications.
Raman Spectra and Excitonic Effects of the Novel Ta2Ni3Te5 Monolayer Alexandre C. Dias, Raphael M. Tromer, Humberto R. Gutiérrez, Douglas S. Galvão, Elie A. Moujaes ACS Omega, 2024 We have investigated the Raman spectrum and excitonic effects of the novel 2D Ta2Ni3Te5 structure. The monolayer is an indirect band gap semiconductor with an electronic band gap value of 0.09 and 0.38 eV, determined using GGA-PBE and HSE06 exchange-correlation functionals, respectively. Since this structure is energetically, dynamically, and mechanically stable, it could be synthesized as a free-standing material. We identify 10 Raman- and 10 infrared-active modes for various laser energies, including those commonly used in Raman spectroscopy experiments. It was also observed that the contribution of Ni atoms is minimal in most Raman vibrational modes. In contrast, most infrared vibrational modes do not involve the vibration of the Ta atoms. As far as the optical properties are concerned, this monolayer shows a robust linear anisotropy, an exciton binding energy of 287 meV, and a high reflectivity in the ultraviolet region, which is more intense for linear light polarization along the x direction.
Stable 1αH and 1αBT phases in MoOH and WOH hydroxide monolayers WA Diery, OK Alharbi, EE de Moraes, EA Moujaes Journal of Physics and Chemistry of Solids, 113837 , 2026 2026
First-Principles Calculations of the Optoelectronic, Vibrational, and Thermoelectric Characteristics of the Novel 2D Nb 3 TeBr 7 Material AC Marques, MF Santos, WO Santos, EA Moujaes, AC Dias, AA Leitão ACS omega , 2026 2026
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials ML Junior, MGE da Luz, P Cesana, AL da Rosa, MJ Piotrowski, ... arXiv preprint arXiv:2602.22978 , 2026 2026
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials ML Pereira Junior, MGE da Luz, P Cesana, AL da Rosa, MJ Piotrowski, ... arXiv e-prints, arXiv: 2602.22978 , 2026 2026
Stable 1𝛼H and 1𝛼BT phases in MoOH and WOH hydroxide monolayers WA Diery, OK Alharbi, EE de Moraes, EA Moujaes Journal of Physics and Chemistry of Solids 217 (11383), 7 , 2026 2026
Optoelectronic and Excitonic Study of XI 2 (X = Si, Ge, Sn, and Pb) Monolayers Envisaging Potential Technological Applications BD Aparicio-Huacarpuma, JAS Laranjeira, KA Lopes Lima, EA Moujaes, ... ACS omega 10 (48), 59219-59229 , 2025 2025 Citations: 6
Stable auxetic bitetragonal metallic phases of MoS 2 and WS2 monolayers: Insights from a first-principles study EA Moujaes, OK Alharbi, WA Diery Journal of Physics and Chemistry of Solids, 113069 , 2025 2025 Citations: 2
Unveiling the optical and thermoelectric properties of topological AsO and SbO monolayers from the first principles study JB Barot, EA Moujaes, SK Gupta, PN Gajjar Materials Science and Engineering: B 315, 118092 , 2025 2025 Citations: 3
Unveiling the Stable Semiconducting 1T′-HfCl 2 Monolayer: A New 2D Material CA Do Nascimento Júnior, EA Moujaes, MJ Piotrowski, ... ACS omega 10 (13), 13122-13130 , 2025 2025 Citations: 4
Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics KAL Lima, RAF Alves, EA Moujaes, AC Dias, DS Galvão, ML Pereira Jr, ... arXiv preprint arXiv:2503.11796 , 2025 2025
From electronic transport to thermoelectric properties: The distinctive characteristics of non-Janus 1T-PtSSe monolayers WA Diery, OK Alharbi, EA Moujaes Materials Today Communications 44, 111913 , 2025 2025 Citations: 3
Physicochemical characterization of a new porous 2D semiconductor carbon allotrope, C 16: an investigation via density functional theory and machine learning-based molecular … KAL Lima, RAF Alves, EA Moujaes, AC Dias, DS Galvõo, ML Pereira, ... Nanoscale 17 (24), 14660-14675 , 2025 2025 Citations: 3
Raman Spectra and Excitonic Effects of the Novel Ta 2 Ni 3 Te 5 Monolayer AC Dias, RM Tromer, HR Gutiérrez, DS Galvão, EA Moujaes ACS omega 9 (49), 48835-48843 , 2024 2024 Citations: 2
Novel penta-GeC5 nanosheet as potential candidate for efficient thermoelectric application: A DFT approach D Raval, EA Moujaes, SK Gupta, PN Gajjar Journal of Physics and Chemistry of Solids 193, 112157 , 2024 2024 Citations: 6
The importance of long range Fe–Fe interactions in magnetically ordered 2D Fe0. 2Ni0. 8/Ni (001) and Fe0. 3Ni0. 7/Ni (001) alloy systems EA Moujaes, A Khater Computational Materials Science 244, 113220 , 2024 2024
From Bulk to one-dimensional MoS 2 nanochains: evolution of electronic, mechanical, and optical properties EA Moujaes, WA Diery Physica Scripta 99 (6), 0659c1 , 2024 2024 Citations: 2
On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer RM Tromer, LAR Júnior, DS Galvão, AC Dias, EA Moujaes Materials Today Communications 39, 109310 , 2024 2024 Citations: 10
Co+ 2, Ni+ 2, Cu+ 2 doped Indium oxide as visible active nano-photocatalyst: A facile solution combustion synthesis, electronic band structure analysis by DFT approach and … A Sharma, N Kumar, WA Diery, EA Moujaes, A Mittal, P Singh, S Sharma Journal of Molecular Liquids 392, 123508 , 2023 2023 Citations: 12
On the excitonic effects of the 1T and 1OT phases of PdS2, PdSe2, and PdSSe monolayers EA Moujaes, AC Dias Journal of Physics and Chemistry of Solids 182, 111573 , 2023 2023 Citations: 36
Co+ 2, Ni+ 2 and Cu+ 2 incorporated Bi2O3 nano photocatalysts: synthesis, DFT analysis of band gap modification, adsorption and photodegradation analysis of rhodamine B and … A Sharma, S Sharma, N Kumar, WA Diery, EA Moujaes, M Tahir, P Singh Environmental Research 233, 116478 , 2023 2023 Citations: 31
MOST CITED SCHOLAR PUBLICATIONS
Thermoelectric properties of 1 T monolayer pristine and Janus Pd dichalcogenides EA Moujaes, WA Diery Journal of Physics: Condensed Matter 31 (45), 455502 , 2019 2019 Citations: 47
A study of inner process double-resonance Raman scattering in bilayer graphene DL Mafra, EA Moujaes, SK Doorn, H Htoon, RW Nunes, MA Pimenta Carbon 49 (5), 1511-1515 , 2011 2011 Citations: 38
On the excitonic effects of the 1T and 1OT phases of PdS2, PdSe2, and PdSSe monolayers EA Moujaes, AC Dias Journal of Physics and Chemistry of Solids 182, 111573 , 2023 2023 Citations: 36
Co+ 2, Ni+ 2 and Cu+ 2 incorporated Bi2O3 nano photocatalysts: synthesis, DFT analysis of band gap modification, adsorption and photodegradation analysis of rhodamine B and … A Sharma, S Sharma, N Kumar, WA Diery, EA Moujaes, M Tahir, P Singh Environmental Research 233, 116478 , 2023 2023 Citations: 31
Nature of localized phonon modes of tilt grain boundaries in graphene WA Diery, EA Moujaes, RW Nunes Carbon 140, 250-258 , 2018 2018 Citations: 29
Theoretical chemistry of α-graphyne: functionalization, symmetry breaking, and generation of dirac-fermion mass R Longuinhos, EA Moujaes, SS Alexandre, RW Nunes Chemistry of Materials 26 (12), 3701-3708 , 2014 2014 Citations: 23
Optical properties and stability of new two-dimensional allotropes of PdS2, PdSe2 and PdSSe monolayers EA Moujaes, WA Diery Physica E: Low-dimensional Systems and Nanostructures 128, 114611 , 2021 2021 Citations: 21
A new designed π conjugated molecule for stable single walled carbon nanotube dispersion in aqueous medium SL Nogueira, SK Sahoo, T Jarrosson, F Serein-Spirau, JP Lere-Porte, ... Journal of Colloid and Interface Science 464, 117-125 , 2016 2016 Citations: 14
Cooperative Jahn-Teller effect in a 2D mesoscopic C 60 n− system with D 5d symmetry adsorbed on buffer layers using Ising EFT model M Abou Ghantous, EA Moujaes, JL Dunn, A Khater The European Physical Journal B 85 (6), 178 , 2012 2012 Citations: 14
Co+ 2, Ni+ 2, Cu+ 2 doped Indium oxide as visible active nano-photocatalyst: A facile solution combustion synthesis, electronic band structure analysis by DFT approach and … A Sharma, N Kumar, WA Diery, EA Moujaes, A Mittal, P Singh, S Sharma Journal of Molecular Liquids 392, 123508 , 2023 2023 Citations: 12
On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer RM Tromer, LAR Júnior, DS Galvão, AC Dias, EA Moujaes Materials Today Communications 39, 109310 , 2024 2024 Citations: 10
Buckling in novel graphene-like thoriumene and uraniumene monolayers: Electronic, mechanical, and optical properties from first-principles calculations EA Moujaes, WA Diery, A Albar Materials Today Communications 34, 105075 , 2023 2023 Citations: 8
The effect of cooperative Jahn–Teller interactions on C 60 − anions EA Moujaes, JL Dunn Journal of Physics: Condensed Matter 22 (8), 085007 , 2010 2010 Citations: 8
Magnonic ballistic transport across Fe-Ni alloy nanojunctions between Fe/Co leads using phase field matching and Ising effective field theory approaches EA Moujaes, A Khater, M Abou Ghantous, V Ashokan Materialia 4, 373-387 , 2018 2018 Citations: 7
Combined analysis of ferromagnetic materials using the Heisenberg Green functions and Ising EFT methods EA Moujaes, A Khater, M Abou Ghantous Journal of Magnetism and Magnetic Materials 391, 49-59 , 2015 2015 Citations: 7
Accurate calculations of second-order vibronic reduction factors for C 60 ions FE Al-Hazmi, EA Moujaes, M Abou-Ghantous, CA Bates, JL Dunn Journal of Physics: Condensed Matter 17 (30), 4779-4791 , 2005 2005 Citations: 7
Second-order vibronic reduction factors for orbital triplet Jahn–Teller systems in cubic and icosahedral symmetry CA Bates, M Abou-Ghantous, JL Dunn, F Al-Hazmi, VZ Polinger, ... Journal of Physics: Condensed Matter 16 (29), 5309-5325 , 2004 2004 Citations: 7
Optoelectronic and Excitonic Study of XI 2 (X = Si, Ge, Sn, and Pb) Monolayers Envisaging Potential Technological Applications BD Aparicio-Huacarpuma, JAS Laranjeira, KA Lopes Lima, EA Moujaes, ... ACS omega 10 (48), 59219-59229 , 2025 2025 Citations: 6
Novel penta-GeC5 nanosheet as potential candidate for efficient thermoelectric application: A DFT approach D Raval, EA Moujaes, SK Gupta, PN Gajjar Journal of Physics and Chemistry of Solids 193, 112157 , 2024 2024 Citations: 6
On the optical properties and dynamical and mechanical stability of 1T PdSSe, PdSTe, and PdSeTe monolayers under biaxial strain WA Diery, EA Moujaes Materials Today Communications 29, 102735 , 2021 2021 Citations: 6
