Quantum mechanical simulation of photo-induced charge transfer at interfaces
Grant Data
Project Title
Quantum mechanical simulation of photo-induced charge transfer at interfaces
Principal Investigator
Professor Chen, Guanhua
(Principal Investigator (PI))
Duration
36
Start Date
2017-01-01
Amount
326811
Conference Title
Quantum mechanical simulation of photo-induced charge transfer at interfaces
Presentation Title
Keywords
charge transfer, electron-hole separation, photocatalysis, photo-excitation, photovoltaics
Discipline
Chemical Sciences,Others - Physical Sciences
Panel
Physical Sciences (P)
HKU Project Code
17316016
Grant Type
General Research Fund (GRF)
Funding Year
2016
Status
Completed
Objectives
1 We have developed the in-house non-equilibrium Green’s function (NEGF) based quantum mechanical methods for both transient and steady-state current calculations. Efficient numerical algorithms are required for the proposed project, and will be developed. Besides, parallel computing is necessary, and the computer codes will be parallelized. 2 With the efficient algorithms developed and computer codes parallelized, the transient and steady-state currents through model photocatalytic cells and photovoltaic devices will be calculated, and the charge generation and separation mechanisms will be examined. Both inorganic and organic devices will be modeled and simulated, in particular, organic photovoltaic devices will be studied. Charge separation depends very much on the detailed size, dimention, structure and geometry of interfaces. Simulation on a seires of model interfaces with different sizes, dimensions and morphologies will be carried out to study systematically these factors and understand their influences. 3 Pump-probe microscopy is a powerful experimental tool to probe charge carrier dynamics in real time. Employing our time-domain quantum mechanical method, we can simulate the pump-probe microscopy experiment. p/n junctions made of doped sillicon nanowire will be modeled, and the calculated pump-probe microscopy will be compared to the existing experimental result. Mechanism of charge generation and separation will be investigated. 4 Two-dimensional photocurrent spectroscopy (2DPS) is a newly developed multidimentional electronic spectroscopy, and can be used to probe electronic dynamics of optoelectronic devices. We will calculate the 2DPSs of the photocatalytic cells and photovoltaic devices which will be analyzed to understand the corresponding charge transfer mechanisms. 2DPS is a new experimental tool, and relatively few experiments have been carried out. Collaboration with experimental groups will be sought.