[CP2K-user] [CP2K:12792] Band alignment calculations

[Patrick Gono]

Dear Elham,

I recommend the work by Guo et al. where the band alignment at the
semiconductor water interface is studied in detail:
https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.7b02619

Yours sincerely,
Patrick Gono

On Mon, 20 Jan 2020 at 11:07, Elham M.Goliaei <e.go... at gmail.com> wrote:

> Hi Matthias,
>
>    I wanna calculate band alignment of a semiconductor and band alignment
> at the semiconductor-water interface, can you guide me how to calculate.
>
> All the best,
> Elham
>
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