Dr. Hanane ETABTI
Research areas: Engineering · Electrical and Electronic Engineering · Organic Electronics and Photovoltaics · TiO2 Photocatalysis and Solar Cells · Perovskite Materials and Applications
0000-0001-5509-8007
About
Ph.D. Computational Chemist and Materials Scientist specializing in DFT/TD-DFT and computational materials design for photovoltaic and optoelectronic applications. Experienced in the design and modeling of organic photovoltaic materials (DSSC/OSC), lead-free double perovskites, and advanced semiconductor materials, with expertise in structural, electronic, optical, mechanical, and thermodynamic properties. Skilled in Gaussian/GaussView, Materials Studio/CASTEP, and SCAPS-1D, with experience in scientific data analysis, molecular visualization, Linux/HPC computing, and machine learning for photovoltaic optimization. Author/co-author of 20+ peer-reviewed publications, Editorial Board Member of an international scientific journal, and reviewer for 40+ international scientific journals.
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Publications (23)
- Synthesis and theoretical study of the optical properties of new azo derivatives of chitosan for photovoltaic applications Save
- Halogen-driven modulation of physical properties in YXMoO4 (X = F, Cl): A first-principles study Save
- Novel spirobifluorene-based fluorinated hole-transporting materials: Investigating the effect of asymmetry and substituent atoms on materials properties Save
- In silico design of novel indolinone-based anticancer agents and proposal of synthetic routes Save
- First-principles investigation and device simulation of TlPbI3-based perovskite solar cells with machine learning-driven efficiency prediction Save
- Density functional study of barium and strontium boron hydrides for hydrogen storage and optoelectronic applications Save
- High-efficiency InPbI3 perovskite solar cells: A multiscale approach from first-principles to machine learning Save
- Comparing the impact of trifluoromethyl versus methoxy group on optoelectronic properties of novel 9,9′-spirobifluorene-based hole transporting materials: Synthesis and computational studies Save
- Quantum design and investigation of dibenzo[g,p]chrysene-based hole transport materials for efficient perovskite solar cells Save
- Molecular Engineering of Azulene-Core Based Efficient Hole-Transport Materials for Perovskite Solar Cells Following D-π-A Motif: A DFT Study Save
- Investigation of the influence of π-conjugated bridge on photovoltaic parameters in A2-π2-D-π1-A1 dye sensitizers for efficient DSSCs Save
- Computational Analysis of Triazolone-Based Dyes in DSSCs: Exploring Acceptor Terminal for Enhanced Photovoltaic Performance Save
- Comprehensive investigation of the structural, mechanical, optical, and thermoelectric properties and photovoltaic performance of lead-free novel Li2PdCl6 and Na2PdCl6 using DFT and SCAPS-1D simulations Save
- Computational Investigation of the Stability and Efficiency of Indenoindene-based A-π-D-π-A Type Compounds in Organic Photovoltaics Cells Save
- A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs Save
- Advancing optoelectronic performance of organic and perovskite photovoltaics: computational modeling of hole transport material based on end-capped dibenzocarbazole molecules Save
- Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells Save
- Designing and theoretical study of benzocarbazole-based D-π-D type small molecules donor for organic solar cells Save
- Designing and Theoretical Study of Dibenzocarbazole Derivatives Based Hole Transport Materials: Application for Perovskite Solar Cells Save
- The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis Save