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Band alignment for water splitting
Posted: Wed Aug 05, 2020 9:07 pm
by abdul_jaleel1
Please I want to calculate band alignment for photovoltaic applications I have following data,
vaccum level=4.090 (Generated from vaspkit)
Eigenvalue of CBM=0.7697
Eigenvalue of VBM=-0.1486
fERMI Energy=-1.1730
Re: Band alignment for water splitting
Posted: Mon Aug 10, 2020 11:49 am
by henrique_miranda
To improve your chances to receive an answer to this question, you should provide more concrete information about what you want to calculate.
What are the materials that you want to investigate?
Do you know of a paper where the same type of calculation is done?
Providing a reference might help.
Re: Band alignment for water splitting
Posted: Wed Aug 12, 2020 7:38 am
by abdul_jaleel1
please have a look to reference paper in Fig 3"MnPSe3Monolayer: A Promising 2D Visible-Light Photohydrolytic Catalyst with High Carrier Mobility"
https://onlinelibrary.wiley.com/doi/epd ... .201600062
Re: Band alignment for water splitting
Posted: Thu Aug 13, 2020 9:40 am
by henrique_miranda
I don't know how to help you based on the information you provided so far.
Perhaps someone else might be able to.