| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Khossossi, Nabil
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2023New insights into hydrogen trapping and embrittlement in high strength aluminum alloyscitations
- 2023Computational insights into the superior efficiency of Cs2AgGa(Cl,Br)6 double halide perovskite solar cellscitations
- 2022Stability of and conduction in single-walled Si2BN nanotubescitations
- 2022Promise and reality of organic electrodes from materials design and charge storage perspectivecitations
- 2022Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applicationscitations
- 20222D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applicationscitations
- 2021Cs2InGaX6 (X=Cl, Br, or I)citations
- 2021Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteriescitations
- 2020Carbides-anti-perovskites Mn3(Sn, Zn)Ccitations
- 2020Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteriescitations
- 2020Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteriescitations
Places of action
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article
2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications
Abstract
Motivated by the successful synthesis of 2D C2F diamanes [Bakharev, P.V. et al., Nat. Nanotechnol. 15, 59-66 (2020)], we have systematically investigated the structural stability, in-plane mechanical, optoelectronic, photocatalytic, piezoelectric, and thermoelectric properties of non-Janus and Janus diamanes monolayers named as C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl. The structural stability is confirmed by cohesive energy, phonon dispersion spectra, and mechanical properties. The electronic properties has been calculated by HSE06 functional and the band gap are found to be 3.85, 5.64, 2.32, 4.16, 0.73 and 1.91 eV for C-2H, C2F, C2Cl, C4HF, C4HCl and C4FCl, respectively. The hydrogen-containing non-Janus and Janus diamanes monolayers have a higher negative Poisson's ratio (NPR) and therefore are good auxetic materials. From the Poisson's ratio and Young's modulus of each configuration of non-Janus and Janus diamanes monolayer, anisotropic behavior was displayed. From the optical properties calculations, the refractive index values are around 1.5, which means that it will be a transparent monolayered materials. Also, C2Cl, C4HCl and C4FCl monolayers displayed high absorption spectra with an order of 105 cm(-1) in the visible region, which shows great applications in optoelectronic devices. Additionally, the valence and conduction band-edge positions of 2D Janus and non-Janus diamanes of C2H, C2F, and C2Cl and C4HF monolayers have to straddle the redox potentials of water. It means that the photogenerated electrons and holes are sufficient to drive the overall water splitting. Whereas non-Janus diamanes C4HCl, and C4FCl monolayers displayed only water oxidation. The investigated in-plane piezoelectric coefficient has larger in non-Janus diamanes C4HF, C4HCl, and C4FCl monolayers. Therefore, it is very useful in the field of piezoelectric applications. From the thermoelectric properties, the non-Janus and Janus diamanes monolayers have great thermoelectric efficiency and were found to be 10.52 and 10.63% for C2H and ...