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Near-IR response of highly-strained Si photodetector linking first principles and TCAD

• Authors : Roisin, Nicolas; Raskin, Jean-Pierre; Flandre, Denis ...

Subjects: strain; silicon; first-principles

• Source: ESSDERC 2023 - IEEE 53rd European Solid-State Device Research Conference (ESSDERC), Vol. 1, no.1, p. 1-9 (2023)

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Band gap narrowing in highly-strained silicon beams observed using photoluminescence spectroscopy

• Authors : Roisin, Nicolas; Colla, Marie-Stéphane; Scaffidi, Romain ...

Subjects: strain; silicon; photoluminescence

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A First-Principles Explanation of the Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications

• Authors : Bouquiaux, Julien; Poncé, Samuel; Jia, Yongchao ...

Subjects: Phosphor; DFT; Photo-luminescence

• Source: Chemistry of Materials, Vol. 35, no. 14, p. 5353–5361 (2023)

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A Family of Ethyl -Salicylideneglycinate Dyes Stabilized by Intramolecular Hydrogen Bonding: Photophysical Properties and Computational Study.

• Authors : Alkhimova, Larisa E; Babashkina, Maria; Safin, Damir A ...

Subjects: DFT; Hirshfeld surface analysis; N-salicylidene aniline derivative

• Source: Molecules, Vol. 26, no.11, p. 3112 [1-19] (2021)

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Low-Temperature Rotational Tunneling of Tetrahydroborate Anions in Lithium Benzimidazolate-Borohydride Li2(bIm)BH4

• Authors : Skripov, A.V.; Dimitrievska, M.; Babanova, O.A. ...

Subjects: Activation energy; Calculations; Density functional theory

• Source: Journal of Physical Chemistry C, Vol. 123, no. 34, p. 20789-20799 (2019)

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Insights into the physical properties of the MAX phases and MXenes : from experiments to first-principles modeling

• Authors : Champagne, Aurélie;

Subjects: DFT; MAX phases; MXenes

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Electronic and optical properties of organic materials from first-principles for green energy

• Authors : Dardenne, Nicolas;

Subjects: GW; BSE; Ab initio

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Ab initio study of structural, thermodynamical, vibrational and electronic properties of CZTS

• Authors : Poyyapakkam Ramkumar, Sriram;

Subjects: Photovoltaics; Monte Carlo; Cluster expansion

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Spintronics in graphene related nanostructures : an ab-initio study

• Authors : Salemi, Leandro;

Subjects: Graphene; Nanoribbons; Quantum Transport

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Boronate ligands in materials: Determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations

• Authors : Sene, S.; Reinholdt, M.; Renaudin, G. ...

Subjects: Boron; Crystalline phase; DFT calculation

• Source: Chemistry - A European Journal, Vol. 19, no.3, p. 880-891 (2013)

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