The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin


Shuo Zhao


Member since 11/2021
Phone: +49 30 8413 4827
Room: T 1.23
Email: szhao@fhi.mpg.de


Thermoelectric Materials (DFT molecular dynamics calculations and artificial intelligence)


will be announced


Master Thesis

  1. B. Zhao,
    Identifying descriptors for the In-silico, high-throughput discovery of the thermal Insulators for thermoelectric applications.
    TU Darmstadt, 2022.
    Reprint download: pdf



  1. L. Schmidt-Mende, V. Dyakonov, S. Olthof, F. Ünlü, K. Moritz, T. Lê, S. Mathur, A. D. Karabanov, D. C. Lupascu, L. Herz, A. Hinderhofer, F. Schreiber, A. Chernikov, D. A. Egger, O. Shargaieva, C. Cocchi, E. Unger, M. Saliba, M. Malekshahi Byranvand, M. Kroll, F. Nehm, K. Leo, A. Redinger, J. Höcker, T. Kirchartz, J. Warby, E. Gutierrez-Partida, D. Neher, M. Stolterfoht, U. Würfel, M. Unmüssig, J. Herterich, C. Baretzky, J. Mohanraj, M. Thelakkat, C. Maheu, W. Jaegermann, T. Mayer, J. Rieger, T. Fauster, D. Niesner, F. Yang, S. Albrecht, T. Riedl, A. Fakharuddin, M. Vasilopoulou, Y. Vaynzof, D. Moia, J. Maier, M.Franckevi ̆cius, V. Gulbinas, R. A. Kerner, L. Zhao, B. P. Rand, N. Glück, T. Bein, F. Matteocci, L. Angelo Castriotta, A. Di Carlo, C. Draxl, and M. Scheffler,
    Roadmap: Organic-inorganic hybrid perovskite semiconductors and devices.
    APL Mater. 9, 109202 (2021); https://doi.org/10.1063/5.0047616
    Download: pdf



  1. P. S. Bagus, C. J. Nelin, X. Zhao, S.V. Levchenko, E. Davis, X. Weng, F. Späth, C. Papp, H. Kuhlenbeck and H.-J. Freund,
    Revisiting surface core-level shifts for ionic compounds. Physical Review B 100 (11), 115419 (2019); https://doi.org/10.1103/PhysRevB.100.115419
    Reprint download: pdf

  2. P. S. Bagus, C. J. Nelin, S. V. Levchenko, X. Zhao, E. Davis, H. Kuhlenbeck and H.-J. Freund,
    Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics 21 (45), 25431 (2019); https://doi.org/10.1039/c9cp04847b
    Reprint download: pdf

  3. F. Belviso, V.E.P. Claerbout, A. Comas-Vives, N.S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L.M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S.K. Kauwe, J.L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H.S. Sen, J.M. Skelton, T.D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H.J. Zhao, D. Puggioni, R. Cortese and A. Cammarata,
    Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), 14939 (2019); https://doi.org/10.1021/acs.inorgchem.9b01785
    Reprint download: pdf

  4. H. Shang, A. Argondizzo, S. Tan, J. Zhao, P. Rinke, C. Carbogno, M. Scheffler, and H. Petek,
    Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission. Phys. Rev. Research 1, 033153 (2019);  https://doi.org/10.1103/PhysRevResearch.1.033153

  5. L. Zhao, N. Lin, Z. Han, X. Li, H. Wang and J. Cui,
    Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu3SnS4‐Cu3SbSe3 Chalcogenides. Advanced Electronic Materials 5 (10), 1900485 (2019);  https://doi.org/10.1002/aelm.201900485



  1. Y. Fujimori, X. Zhao, Xi. Shao, S.V. Levchenko, N. Nilius, M. Sterrer, and H.-J. Freund,
    Interaction of Water with the CaO(001) Surface. J. Phys. Chem. C 120, 5565-5576 (2016).
    Reprint download: pdf



  1. X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L.M. Ghiringhelli, H.-J. Freund, M. Sterrer, N. Nilius, and S.V. Levchenko,
    Formation of Water Chains on CaO(001): What Drives the 1D Growth? J. Phys. Chem. Lett. 6, 1204-1208 (2015).
    Reprint download: pdf
  2. X. Zhao,
    Adsorbate-adsorbate interactions on metal and metal oxide surfaces: Critical role in surface structures and reactions. TU Berlin, 2015.
    Reprint download: pdf

Ph.D. Thesis

  1. X. Zhao,
    Adsorbate-adsorbate interactions on metal and metal oxide surfaces: Critical role in surface structures and reactions. TU Berlin, 2015.
    Reprint download: pdf



  1. H. Kirsch, X. Zhao, Z. Ren, S.V. Levchenko, M. Wolf, R. Kramer Campen,
    Controlling CH2 dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen. J. Catal. 320, 89-96 (2014).
    Reprint download: pdf

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