| 1. |
- Chafai, A., et al.
(author)
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External electric field modulation of single-layer MoSe2 electronic and optical properties : A first-principles investigation
- 2023
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In: MICRO AND NANOSTRUCTURES. - : Elsevier. - 2773-0123. ; 182
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Journal article (peer-reviewed)abstract
- A wisely applied external electric field could effectively develop the optoelectronic properties of single-layer materials. The optical and electronic characteristics of monolayer molybdenum diselenide (ML-MoSe2) are deeply studied by means of density functional computations (DFT) to pinpoint the effect of the out-of-plane applied electric field (F//Oz). In fact, variations in the applied electric field strength gradually increase the energy of the electronic band gap (Eg) from 1.44 eV at 0V/& ANGS; to 1.51 eV at & PLUSMN;0.6V/& ANGS;. We also probed a sharp drop in the energy gap at high intensities. However, dielectric function, reflectivity, and loss function are studied for unpolarized and polarized incident light. Interestingly, the 001-polarization of the incident light affects the dielectric function's magnitude and position; this effect is more emphasized in the presence of an electric field with positive strengths. Furthermore, we found that the applied negative/positive electric field enhances the UV-visible reflectivity. Also, blue shifts of the ML-MoSe2 optical properties spectrum appear when subjected to the 001-polarized incident light. However, the loss function exhibits a weak response to the applied F. Additionally, we obtain that the 001-light polarization improves a plasmonic peak around 100 nm. Our results will provide a new view to understanding the controllable optical and electronic properties of MoSe2 monolayer, which is valuable for the design of new optoelectronic and plasmonic devices under development.
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| 2. |
- Fadlallah, Mohamed M., et al.
(author)
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Theoretical study on electronic, optical, magnetic and photocatalytic properties of codoped SrTiO3 for green energy application
- 2022
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In: MICRO AND NANOSTRUCTURES. - : ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD. - 2773-0123. ; 168
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Journal article (peer-reviewed)abstract
- Motivated by the large scientific interest in development of double cation doping of SrTiO3 (STO) within the last years aiming to improve the water-splitting activity, electronic and ionic conductivity of STO, we study the effect of (La, X) and (Y, M) codoping (X = Al/Sc/Cr/Mn/Fe/Co/Ni/Mo, and M = Al/Cr/Mo) on the structure, electronic, magnetic, optical and photocatalytic properties (for water-splitting and CO2 reduction) of STO using spin-polarized hybrid density functional theory. In most considered cases, the X and M monodoping reduces the bandgap of STO more than the (La, X) and (Y, M) codoping, except for the case of (La, Ni) codoping. We found out La-/Y-doping, and (La/Y, Al)-/(La, Sc)-codoping cannot improve the conductivity of STO, while other monodopants and codopants can increase it. Our calculations have revealed that the best suited candidates for mono-/co-doped STO-based photocatalysts are Fe-/(La, Ni)-STO. Furthermore, we disclosed Fe-/Mn-/(La, Mn/Fe/Ni)-STO could be appropriate for spintronic applications.
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