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Cuprous oxide-Anatase heterostructure - Coggle Diagram
Cuprous oxide-Anatase heterostructure
DFT Challenges
carrier transport mechanism
Recombiation rate
Type II or direct Z-scheme?
Read semi-conductor physics on TiO2/Cu2O equilibrium band bending :pencil2:
Read semi-conductor physics on TiO2/Cu2O in the case of 2.4 eV < < 3eV illumination
Read semi-conductor physics on TiO2/Cu2O in the case of >3.2 eV illumination
What happens in a medium (e.g. water, ionic liquids, etc.)
How to take into account the non-equilibrium situation (illumination) in charge transport?
DFT relaxation
Super cell relaxation is not implemented in quantum espresso
Cannot compare the results with the literature: USSP and PAW are not implemented in quantum espresso
Computational resources
Time and core estimation
Interface generation
What is the threshold of the experimental strain to avoid interface dislocations?
Literature
Experimental
General information on TiO2 & Cu2O and their heterostructures
Theoretical
Cu2O DFT
TiO2 DFT
Ti2O/CU2O DFT
General information on TiO2 & Cu2O and their heterostructures: lattice information, bandgap, carrier transport, etc.
Other heterostructure DFT :pencil2:
DFT calculations
Ti2O DFT & comparison (09/15/20)
ecut relaxation :warning:QE does not have vc_relax option for hybrid functionals :pencil2:
K points relaxation
q point relaxation
EXX fraction optimization
Band structure calculation and comparison
Cu2O DFT & Comparison
ecut relaxation :warning:QE does not have vc_relax option for hybrid functionals :check:
K point relaxation :check:
q point relaxation :check:
EXX fraction optimization
Band structure calculation and comparison
TiO2/Cu2O heterostructures
Two layer thin films
time estimation
Band alignment based on electrostatic potential
Relaxation
PDOS calculations
One atomic layer at a time
Nanocluster on a thin film
Hetero nanocluster
surface calculations
Surface orientations and terminations
Based on experimental studies, TiO2(101)/Cu2O(111) forms at the interface
layers relaxation
Vacuum relaxation