A density matrix approach to photoinduced electron injection
Michael Schreiber, Ivan Kondov, Ulrich Kleinekathoefer
Abstract
Electron injection from an adsorbed molecule to the substrate (heterogeneous electron transfer) is studied. One reaction coordinate is used to model this process. The surface phonons and/or the electron-hole pairs together with the internal degrees of freedom of the adsorbed molecule as well as possibly a liquid surrounding the molecule provide a dissipative environment, which may lead to dephasing, relaxation, and sometimes excitation of the relevant system. In the process studied the adsorbed molecule is excited by a light pulse. This is followed by an electron transfer from the excited donor state to the quasi-continuum of the substrate. It is assumed that the substrate is a semiconductor. The effects of dissipation on electron injection are investigated.
Create a lesson
Related papers
When optimized geometries are not optimal: Implications for inverted singlet-triplet gap predictions
Atreyee Majumdar, Elamathi Selvan Samynathan, Raghunathan Ramakrishnan
Open-shell Configuration State Functions as trial states for phaseless auxiliary-field quantum Monte Carlo
Don Danilov, Hugh G. A. Burton, James Shee
Machine Learning the Complete Active-Space Wavefunction Reconstruction
Aniruddha Seal, Bhavnesh Jangid, Helen S. Clifford et al.
Brueckner Orbitals in Local Pair Natural Orbital Coupled-Cluster Theory: DLPNO-BCCD(T) and DLPNO-BCCD(T)Lambda2
Andy Jiang, Tibor Gyori, Elizabeth C. Toth et al.
Exact periodic electrostatics for latent-charge machine-learning potentials
Eslam Ibrahim
Exploiting floating point emulation in tensor contractions in relativistic coupled cluster theory
Maxime Le, Ryan Benazzouk, Jan Brandejs et al.