Tsinghua Interview slides for interview.pptx

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1. My Research Journey: Experiences and Results Candidate: Waqas Akram M.Phil./MS Chemistry CGPA: 3.84/4 Department of Chemistry University of Agriculture, Faisalabad, Pakistan M.Phil./MS Research Title: Designing of Organic Electronic Materials with Efficient Photovoltaic Parameters for Perovskite and Organic Solar Cells

2. Solar Energy: The Ultimate Panacea for Energy Crisis! Three Generations of Solar Cells to Harvest Solar Energy!

3. My Research on Designing Organic Electronic Materials Based on Structure-Property Relationship For Next-Generation Photovoltaics! To enhance the optoelectronic, photovoltaic, and photophysical properties via band gap tuning and pushing absorption towards longer wavelength for efficient light harvesting. To enhance the coherence in excitation, diffusion, distribution, and transmission of charges, which is highly suitable for ultrafast charge mobility to enhance the current density . To devise molecular structures with appropriate energy levels alignment in perovskite and organic solar cells for efficient charge transport and enhance the open-circuit voltage. To enhance the solution processing properties which is essential for stability and ease of fabrication of thin layers in streamline development of solar cell and commercialization. To engineer the designing strategies based on structure-property approach for developing cost-effective high-performance small molecule hole transport materials, acceptors and donors for high-performance nest-generation solar cells.

4. Software Packages Computational Simulations & Processing: Gaussian 09, Multiwfn 3.8, PyMOlyze 1.1 Visualization and Statistical Analysis : VMD 1.0, Chem3D, GaussView, OriginPro, MiniTab B3LYP CAM-B3LYP PBEPBE MPW1PW91 wB97XD 6-31G (d,p) Level of Theory Methodology!

5. Engineering Push-Pull Structural Versatility in Highly Functional Carbazole-Based Hole Transporting Materials Design for Efficient Perovskites Solar Devices Akram , W ., Zahid, W. A., El Maati , L. A., Altuijri , R., Hossain, I., Akhter, M. S., & Iqbal, J . Journal of Photochemistry and Photobiology A: Chemistry , 2023. 444 : p. 114991.

6. Push-Pull Designed HTMs Manifested with Ideal Band-Alignment with Perovskites

7. Designed HTM

8. Intermolecular and Intramolecular Charge Transport Characteristics Molecule RE hole (eV) t h (eV) IP (eV) EA (eV) ΔN max (e) D CT (Å) H index t index CT (%) LE (%) E b (eV) BENR 0.153 0.029 5.43 0.36 1.04 3.31 4.23 0.98 55.73 54.27 0.571 BEN-A1 0.128 0.035 5.52 1.61 1.96 15.16 5.37 12.45 96.43 3.57 0.030 BNE-A2 0.111 0.037 5.48 1.33 1.76 15.06 5.36 12.31 96.62 3.38 0.108 BEN-A3 0.134 0.036 5.47 1.97 2.25 16.36 5.54 13.40 97.15 2.85 0.027 BEN-A4 0.132 0.037 5.47 1.61 1.93 16.02 5.52 13.14 97.54 2.46 0.065 BEN-A5 0.137 0.022 5.51 2.39 2.60 17.46 5.58 14.61 97.78 2.22 0.025 BEN-A6 0.135 0.036 5.49 2.32 2.54 17.15 5.61 14.23 97.63 2.37 0.003 BEN-A7 0.132 0.035 5.48 2.12 2.36 17.34 5.56 14.50 97.83 2.17 0.037 BEN-A8 0.137 0.036 5.50 2.35 2.56 17.61 5.58 14.80 97.26 2.74 0.071 BEN-A9 0.136 0.037 5.47 1.96 2.21 17.19 5.57 14.31 97.82 2.18 0.106 Table 1. Hole reorganization energy ( RE hole ), hole transfer integral (t h ), ionization potential (IP), electron affinity (EA), total charge transfer (ΔN max ), e xciton binding energy (E b =E g -E x ), intramolecular charge transfer (ICT), charge separation, and electronic coupling parameters.

9. Solubility, Chemical Reactivity, and Hydrophobicity Molecule μ g (D) μ e (D) ΔG solv (kcal/mol) a ΔG solv (kcal/mol) b η (eV) LogP n-octanol/water BENR 2.25 3.08 -12.48 -11.07 2.53 1.65 BEN-A1 6.91 7.38 -17.78 -15.81 1.95 2.27 BNE-A2 3.57 3.63 -17.69 -15.74 2.07 2.25 BEN-A3 8.08 9.35 -20.07 -17.80 1.75 2.63 BEN-A4 1.66 1.09 -16.19 -14.39 1.93 2.08 BEN-A5 5.53 5.48 -17.46 -15.50 1.56 2.27 BEN-A6 4.06 3.84 -17.76 -15.77 1.58 2.31 BEN-A7 4.64 5.38 -17.89 -15.91 1.68 2.28 BEN-A8 4.86 5.14 -20.89 -18.58 1.57 2.67 BEN-A9 7.03 8.53 -19.63 -17.47 1.75 2.25 ESP Surfaces Designed HTM Reference HTM Table 2. Dipole moment in gaseous (μ g ) and solvent phase (μ e ), solvation free-energy in dichloromethane (ΔG solv ) a and chlorobenzene (ΔG solv ) b , chemical hardness (η), and partition coefficient (LogP n-octanol/water ).

10. Rational Design and Engineering of Terminal Functional Groups in Dibenzothiophene-Diphenylamine Small Molecular Electron Donors for Enhanced Photovoltaic Efficiency in All-Small-Molecule Organic Solar Cells

11. Conclusion and Contributions! Introduced the push-pull structural versality, e nd-capping acceptor strategy, bridge modification, and fluoridation effect to tailor electronic structure to boost the functionality. The design schemes resulted in strong electronic coupling between the donor and acceptor groups with 98% intrinsic charge transfer and small exciton binding energy, which is highly beneficial for robust charge mobility. Controlled fine-tuning of energy levels establish the stable interface coherence for efficient charge extraction. Fine-tunning of the absorption spectra and photophysical profile for near-IR region absorption characteristics. The processability enhancement via increasing the solubility for film-forming properties and smooth morphology of thin films. Established the molecular level understanding for key structure-property relationships in organic electronic materials design for enhancing the efficiency and stability in perovskite and organic solar cells

12. Publications Akram , W ., Zahid, W. A., El Maati , L. A., Altuijri , R., Hossain, I., Akhter, M. S., & Iqbal, J. (2023). Engineering push–pull structural versatility in highly functional carbazole-based hole transporting materials design for efficient perovskites solar devices. Journal of Photochemistry and Photobiology A: Chemistry , 444 , 114991. Akram , W ., Zahid, W. A., Abdelmohsen , S. A., Alanazi , M. M., Hossain, I., Elmushyakhi , A., & Iqbal, J. (2023). Tailoring electronic structure and charge transport in thiophene-based hole transport materials: An end-capping acceptor strategy for efficient perovskite solar cells. Journal of Physics and Chemistry of Solids , 182 , 111596. Akram , W ., Zahid, W. A., & Iqbal, J. (submitted for publication). Efficient Organic Photovoltaic Molecules for Next-Generation Solar Devices: Quantum-Designing of Star-Shaped Molecules with Bis-Dimethylfluorenyl Moieties and Fused Triphenylamine Core. Akram , W ., Zahid, W. A., & Iqbal, J. (submitted for publication). Designing of Pyrrole-Based Hole Transport Materials Featuring Diversified and Feasible Structures for High-Performance Perovskite Solar Cells. Akram , W ., Zahid, W. A., Walayat , A., & Iqbal, J. (submitted for publication). Rational Design and Engineering of Terminal Functional Groups in Dibenzothiophene-Diphenylamine Small Molecular Electron Donors for Enhanced Photovoltaic Efficiency in All-Small-Molecule Organic Solar Cells . Zahid, W. A., Ahmad, M. F., Akram , W ., Shaaban, I. A., Assiri , M. A., Elmushyakh , A., & Iqbal, J. Probing the Effect of Acceptor Moiety Engineering in Carbazole‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells. Advanced Theory and Simulations , 2300495. Zahid, W. A., Akram , W ., Ahmad, M. F., Ayub, K., & Iqbal, J. (2023). Designing of dimethylfluorene -based hole transport materials for high-performance organic/perovskite solar cells. Solar Energy , 262 , 111888. Zahid, W. A., Akram , W ., Ahmad, M. F., Elmushyakh , A., Hossain, I., Ali, S. E., Abo-Dief, H. M., Alanazi , A. K., & Iqbal, J. (2023). Fine tuning the optoelectronic properties of Dibenzo [b, d] Furan-Centered linear hole transporting materials for perovskite solar cells. Journal of Physics and Chemistry of Solids , 178 , 111337. Zahid, W. A., Akram , W ., Ahmad, M. F., Iqbal, S., Abdelmohsen , S. A., Alanazi , M. M., Elmushyakhi , A., Hossain, I., & Iqbal, J. (2023). Designing of phenothiazine-based hole-transport materials with excellent photovoltaic properties for high-efficiency perovskite solar cells (PSCs). Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 298 , 122774.

13. Skills and Expertise Materials Science and Solar Cell Engineering Designing of efficient optoelectronic materials by tailoring electronic structure and charge transport. Ability to build and interpret structure-property relationships for designing materials with desired properties. Knowledge of Quantum Mechanics and Quantum Chemistry Experience with Density Functional Theory calculations and Numerical Simulations of materials and solar cell devices. Ability to interpret and analyze quantum simulation results, data analysis, and visualization. Technical Skills Proficiency in Gaussian, GaussView, Avogadro, SCAPS 1D, Setfos , Multiwfn, VMD, PyMol , Origin, MATLAB, Minitab, ChemOffice, Microsoft Office Teaching and Mentoring Publications and Reviewing

14. Thank You For Your Attention!