Atomistic modelling of structural and transport properties of lead-iodide perovskite for solar cells
Grant Data
Project Title
Atomistic modelling of structural and transport properties of lead-iodide perovskite for solar cells
Principal Investigator
Professor Chen, Guanhua
(Principal Investigator (PI))
Co-Investigator(s)
Mr Xu Ziyao
(Co-Investigator)
Dr Aradi Balint
(Co-Investigator)
Dr Markov Stanislav Nikolaev
(Co-Investigator)
Professor Frauenheim Thomas
(Co-Investigator)
Dr Ryndyk Dmitry A
(Co-Investigator)
Dr Gross Lynn
(Co-Investigator)
Mr Chen Qizhou
(Co-Investigator)
Ms Gupta Verena
(Co-Investigator)
Duration
24
Start Date
2018-01-01
Amount
89600
Conference Title
Atomistic modelling of structural and transport properties of lead-iodide perovskite for solar cells
Presentation Title
Keywords
Atomistic modelling, solar cells, transport properties of lead-iodide perovskite
Discipline
Others - Chemical Engineering
Panel
Physical Sciences (P)
HKU Project Code
G-HKU706/17
Grant Type
Germany/Hong Kong Joint Research Scheme
Funding Year
2017
Status
Completed
Objectives
1. Include spin-orbit interactions and spin polarisation in the model under non-equilibrium conditions, which has never been done before but is mandatory for quantitative investigation of current-voltage characteristics in many contemporary-relevant devices (e.g. solar cells based on lead-iodide perovskite). 2. Produce accurate DFTB parameters for methylammonium lead-iodide perovskite, including repulsive interactions, to enable structural relaxation of the atomic models. 3. Study the structural energetics related to the formation of ferroelectric domains in lead-iodide perovskite and the transport properties including the effects of spin-orbit interactions.