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Application

    Publications resulted from the application of the TDAP code:

    2018
  1. N.K. Chen, X.B. Li, J. Bang, X.P. Wang, D. Han, D. West, S.B. Zhang, H.B. Sun. Directional Forces by Momentumless Excitation and Order-to-Order Transition in Peierls-Distorted Solids: The Case of GeTe. Phys. Rev. Lett. 120, 185701 (2018).

  2. C. Lian, M.X. Guan, S.Q. Hu, and S. Meng*. Photoexcitation in solids: First-principles quantum simulations by real time TDDFT. Advanced Theory and Simulations 1, 1800055 (2018).

    3. 2017
  3. J. Zhang, H. Hong, C. Lian, W. Ma, X. Xu, X. Zhou, H. Fu, K.H. Liu*, and S. Meng*. Interlayer-State-Coupling Dependent Ultrafast Charge Transfer in MoS2/WS2 Bilayers. Adv. Sci. 4, 1700086 (2017).

  4. Z.H. Ji, H. Hong, J. Zhang, Q. Zhang, W. Huang, T. Cao, R.X. Qiao, C. Liu, J. Liang, C.H. Jin, L.Y. Jiao, K.B. Shi, S. Meng, K.H. Liu. Robust Ultrafast Charge Transfer in MoS2/WS2 Bilayers. ACS Nano 11, 12020 (2017).

  5. F.P. Bonafe, B. Aradi, M.X. Guan, O. A. Douglas-Gallardo, C. Lian, S. Meng, T. Frauenheim, C.G. Sanchez. Plasmon-driven sub-picosecond breathing of metal nanoparticles. Nanoscale 9, 12391 (2017).

  6. L.Y. Wei, W. Ma, C. Lian, S. Meng. Benign Interfacial Iodine Vacancies in Perovskite Solar Cells. J. Phys. Chem. C 121, 5905 (2017).

    7. 2016
  7. J. Bang, Y.Y. Sun, X.Q. Liu, F. Gao, S.B. Zhang. Carrier-Multiplication-Induced Structural Change during Ultrafast Carrier Relaxation and Nonthermal Phase Transition in Semiconductors. Phys. Rev. Lett. 117, 126402 (2016).

  8. C. Lian, S. B. Zhang, S. Meng. Ab initio evidence for nonthermal characteristics in ultrafast laser melting. Phys. Rev. B 94, 184310 (2016).

  9. C.C. Jia, W. Ma, G.H. Gu, H.L. Chen, H.M. Yu, X.X. Li, F. Zhang, L. Gu, A.D. Xia, X.Y. Hou, S. Meng*, X.F. Guo*. High-Efficiency Selective Electron Tunnelling in a Heterostructure Photovoltaic Diode. Nano Letters 16, 3600 (2016).

  10. L. Yan, F.W. Wang, S. Meng. Quantum Mode Selectivity of Plasmon-Induced Water Splitting on Gold Nanoparticles. ACS Nano 10, 5452 (2016).

  11. F. Zhang, W. Ma, H.Z. Guo, Y.C. Zhao, X.Y. Shan, K.J. Jin, H. Tian, Q. Zhao, D.P. Yu, X.H. Lu, G. Lu, S. Meng. Interfacial Oxygen Vacancies as a Potential Cause of Hysteresis in Perovskite Solar Cells. Chemistry of Materials 28, 802 (2016).

  12. W. Ma, J. Zhang, L. Yan, Y. Jiao, Y. Gao, S. Meng. Recent progresses in real-time local-basis implementation of time dependent density functional theory for electron–nucleus dynamics. Comp. Mat. Sci. 112, 478 (2016).

    13. 2015
  13. Y. L. Wu, Q. Wu, F. Sun, C. Cheng, S. Meng*, and J. M. Zhao*. Emergence of electron coherence and two-color all-optical switching in MoS2 based on spatial self-phase modulation. PNAS 112, 11800 (2015).

    14. 2014
  14. Wei Ma, Fan Zhang, and S. Meng*. Dye-sensitized solar cells: Atomic scale investigation of interface structure and dynamics. Chin. Phys. B 23, 086801 (2014).

  15. Wei Ma, Yang Jiao, and S. Meng*. Predicting Energy Conversion Efficiency of Dye Solar Cells from First Principles. J. Phys. Chem. C 118, 16447 (2014).

    16. 2013
  16. J. Bang, S. Meng, Y.-Y. Sun, D. West, Z. Wang, F. Gao, and S. B. Zhang. Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene. Proc. Nat'l Acad. Sci. USA 110, 908 (2013).

  17. Wei Ma, Yang Jiao, and S. Meng*. Modeling charge recombination in dye-sensitized solar cells using first-principles electron dynamics: effects of structural modification. Phys. Chem. Chem. Phys. 15, 17187 (2013).

  18. Yang Jiao, Wei Ma, and S. Meng*. Quinoid conjugated dye designed for efficient sensitizer in dye sensitized solar cells. Chem. Phys. Lett. 586, 97 (2013).

  19. J. Bang, Z. Wang, F. Gao, S. Meng, and S. B. Zhang. Suppression of nonradiative recombination in ionic insulators by defects: Role of fast electron trapping in Tl-doped CsI. Phys. Rev. B 87, 205206 (2013).

  20. J. Feng, Y. Jiao, W. Ma, Md. K. Nazeeruddin, M. Graetzel, S. Meng*. First principles design of dye molecules with ullazine donor for dye sensitized solar cells. J. Phys. Chem. C 117, 3772 (2013).

  21. Y. Jiao, F. Zhang, M. Graetzel, and S. Meng*. Structure-property relation in all-organic dye sensitized solar cells. Adv. Funct. Mater. 23, 424 (2013).

    22. 2012 and before
  22. A. Gali*, E. Kaxiras, G. T. Zimanyi, and S. Meng*. Effect of symmetry breaking on the optical absorption of semiconductor nanoparticles. Phys. Rev. B 84, 035325 (2011).

  23. Y. Jiao, Z. J. Ding, S. Meng*. Atomistic mechanism of charge separation upon photoexcitation at the dye-semiconductor interface for photovoltaic applications. Phys. Chem. Phys. Chem. 13, 13196 (2011).

  24. S. Meng*, E. Kaxiras. Electron and hole dynamics in dye-sensitized solar cells: Influencing factors and systematic trends, Nano Letters 10, 1238 (2010).

  25. J. Ren, E. Kaxiras*, S. Meng*, Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field, Molecular Physics 108, 1829 (2010).

  26. S. Meng, E. Kaxiras. Mechanisms for ultrafast non-radiative relaxation in electronically excited eumelanin constituents. Biophysical Journal 95, 4396 (2008).

  27. S. Meng, E. Kaxiras. Theoretical models of eumelanin protomolecules and their optical properties. Biophysical Journal 94, 2095 (2008).

  28. S. Meng, J. Ren, E. Kaxiras. Natural dyes adsorbed on TiO2 nanowire for photovoltaic applications: enhanced light absorption and ultrafast electron injection. Nano Letters 8, 3266 (2008).

  29. S. Meng, E. Kaxiras. Local basis-set and real time implementation of time-dependent density-functional theory for excited state dynamics simulations. J. Chem. Phys. 129, 054110 (2008).

©215 The TDAP team