Overview of project B02

Ab-Initio Simulation of Electronic Excitation and Relaxation


The project aims to develop and apply computational methods for material-specific simulations of electronic excitation and relaxation. We employ time-dependent density functional theory (TDDFT), or likewise a combination of static electronic structure calculations and density matrix dynamics. Using the latter combination of methods, we aim to provide a theoretical description of pump-probe laser spectroscopy. Specifically, thin metal films on silicon and the dynamics of electrons in their quantum well states are investigated, and the relative importance of electron-electron scattering and electron-phonon scattering for the lifetime of these states has been clarified. Moreover, we use TDDFT to address the interplay of light absorption with the internal degrees of freedom (of the atomic coordinates, charge and spin state) of molecules and two-dimensional materials. Due to the strong forces in the electronically excited state, the dynamics can be understood as a ‘switching’ to a non-equilibrium state or as the local analog of a driven phase transition. At a later stage, the TDDFT treatment will be extended to the atomic dynamics on an electronically excited potential energy surface in the framework of Ehrenfest dynamics.



Hamid Mehdipour and Peter Kratzer
First-Principles Calculations of MoSeTe/WSeTe Bilayers: Stability, Phonons, Electronic Band Offsets, and Rashba Splitting
Phys. Rev. B 109, 085425 (2024)
DOI: 10.1103/PhysRevB.109.085425



Christian Brand, Alfred Hucht, Giriraj Jnawali, Jonas D. Fortmann, Björn Sothmann, Hamid Mehdipour, Peter Kratzer, Ralf Schützhold and Michael Horn-von Hoegen
Dimer Coupling Energies of the Si(001) Surface
Phys. Rev. Lett. 130, 126203 (2023)
DOI: 10.1103/PhysRevLett.130.126203

Tao Yang, Erik Pollmann, Stephan Sleziona, Eckart Hasselbrink, Peter Kratzer, Marika Schleberger, Richard Kramer Campen and Yujin Tong
Interaction Between a Gold Substrate and Monolayer MoS2: An Azimuthal-Dependent Sum Frequency Generation Study
Phys. Rev. B 107, 155433 (2023)
DOI: 10.1103/physrevb.107.155433

Jennifer Schmeink, Vladislav Musytschuk, Erik Pollmann, Stephan Sleziona, Andre Maas, Peter Kratzer and Marika Schleberger
Evaluating Strain and Doping of Janus MoSSe from Phonon Mode Shifts Supported by Ab-Initio DFT Calculations
Nanoscale 15, 10834 (2023)
DOI: 10.1039/d3nr01978k



Peter Kratzer, Laurenz Rettig, Irina Yu. Sklyadneva, Evgueni V. Chulkov and Uwe Bovensiepen
Relaxation of Photoexcited Hot Carriers Beyond Multitemperature Models: General Theory Description Verified by Experiments on Pb/Si(111)
Phys. Rev. Research 4, 033218 (2022)
DOI: 10.1103/PhysRevResearch.4.033218

Hamid Mehdipour and Peter Kratzer
Structural Defects in a Janus MoSSe Monolayer: A Density Functional Theory Study
Phys. Rev. B 106, 235414 (2022)
DOI: 10.1103/PhysRevB.106.235414



Joscha Hekele, Yi Yao, Yosuke Kanai, Volker Blum and Peter Kratzer
All-Electron Real-Time and Imaginary-Time Time-Dependent Density Functional Theory within a Numeric Atom-Centered Basis Function Framework
J. Chem. Phys. 155, 154801 (2021)
DOI: 10.1063/5.0066753

Joscha Hekele, Matthias Linke, Thomas Keller, Jesil Jose, Marvin Hille, Eckart Hasselbrink, Sebastian Schlücker and Peter Kratzer
A Fresh Look at the Structure of Aromatic Thiols on Au Surfaces from Theory and Experiment
J. Chem. Phys. 155, 044707 (2021)
DOI: 10.1063/5.0053493

Soumyajit Sarkar and Peter Kratzer
Signatures of the Dichalcogenide-Gold Interaction in the Vibrational Spectra of MoS₂and MoSe₂on Au(111)
J. Phys. Chem. C 125, 26645 (2021)
DOI: 10.1021/acs.jpcc.1c08594



Erik Pollmann, Juliana M. Morbec, Lukas Madauß, Lara Bröckers, Peter Kratzer and Marika Schleberger
Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer
J. Phys. Chem. C 124, 2689 (2020)
DOI: 10.1021/acs.jpcc.9b10120



Peter Kratzer and Jörg Neugebauer
The Basics of Electronic Structure Theory for Periodic Systems
Frontiers in Chemistry 7, 106 (2019)
DOI: 10.3389/fchem.2019.00106

Maedeh Zahedifar and Peter Kratzer
Phonon-Induced Electronic Relaxation in a Strongly Correlated System: the Sn/Si(111) (√3×√3) Adlayer Revisited
Phys. Rev. B 100, 125427 (2019)
DOI: 10.1103/PhysRevB.100.125427

Takayuki Suzuki, J. Lawrence, Juliana Maria Morbec, Peter Kratzer and Giovanni Costantini
Surface Structural Phase Transition Induced by the Formation of Metal–Organic Networks on the Si(111)-√7x√3-In Surface
Nanoscale 11, 21790 (2019)
DOI: 10.1039/C9NR07074E

Peter Kratzer and Maedeh Zahedifar
Relaxation of Electrons in Quantum-Confined States in Pb/Si(111) Thin Films from Master Equation with First-Principles-Derived Rates
New J. Phys. 21, 123023 (2019)
DOI: 10.1088/1367-2630/ab5c76



Eugen Speiser, Arne Baumann, Sandhya Chandola, Norbert Esser, Maedeh Zahedifar, Peter Kratzer and Christoph Tegenkamp
Surface Vibrations in the T4 and H3 Pb Phases on Si(111)
Phys. Rev. B 98, 195427 (2018)
DOI: 10.1103/PhysRevB.98.195427



Juliana M. Morbec and Peter Kratzer
The Role of van der Waals Interactions in the Adsorption of Anthracene and Pentacene on the Ag(111) Surface
J. Chem. Phys. 146, 034702 (2017)
DOI: 10.1063/1.4973839

Takayuki Suzuki, J. Lawrence, M. Walker, Juliana Maria Morbec, P. Blowey, K. Yagyu, Peter Kratzer and Giovanni Costantini
Indium Coverage of the Si(111)-√7 x √3–In Surface
Phys. Rev. B 96, 035412 (2017)
DOI: 10.1103/PhysRevB.96.035412

Maedeh Zahedifar and Peter Kratzer
Coupling of Quantum Well States and Phonons in Thin Multilayer Pb Films on Si(111)
Phys. Rev. B 96, 115442 (2017)
DOI: 10.1103/PhysRevB.96.115442