Band alignment for water splitting

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abdul_jaleel1 · #1 Post by **abdul_jaleel1** » Wed Aug 05, 2020 9:07 pm

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

#2 Post by **henrique_miranda** » Mon Aug 10, 2020 11:49 am

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.

abdul_jaleel1 · #3 Post by **abdul_jaleel1** » Wed Aug 12, 2020 7:38 am

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

#4 Post by **henrique_miranda** » Thu Aug 13, 2020 9:40 am

I don't know how to help you based on the information you provided so far.
Perhaps someone else might be able to.

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Band alignment for water splitting

Band alignment for water splitting

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