[CP2K-user] [CP2K:12804] Band alignment calculations

[Elham M.Goliaei]

Hi Patrick,
    Thanks, it was informative, first, I wanna calculate band alignment
versus vacuum, for example according to Fig. 1;
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.036402

How can I do these calculation to get band alignment versus vacuum?

All the best,
Elham





On Wed, Jan 22, 2020 at 6:33 AM Patrick Gono <patri... at gmail.com> wrote:

> Dear Elham,
>
> In the work of Guo et al. referenced above, it is stated that a molecular
> dynamics simulation at the level of PBE was performed at the desired
> temperature. The projected density of states was averaged over the duration
> of the simulation. Since the average PDOS has long tails at the band edges,
> a linear extrapolation of the band edge PDOS was carried out. It is these
> values that are used as the temperature corrected band edges. See Fig. 3 of
> this paper by Wiktor et al.:
> https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.1.022401
>
> It is possible that you require the use of a more advanced electronic
> structure method, and hence ab initio molecular dynamics may not be
> feasible. In that case, you can follow the approach outlined in the above
> reference -- run MD at the semilocal level, select a set of configurations
> from the trajectory, perform single point (ENERGY) calculations with your
> desired method, compute the PDOS, average over all snapshots, and carry out
> the linear extrapolation of the PDOS tails around the band gap mentioned
> previously.
>
> Alternatively, a one shot calculation of the phonon spectrum can be used
> to estimate the band gap renormalization due to finite temperature. See the
> work by Prof. Giustino, for example:
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.075125
>
> Hope this helps.
> Yours sincerely,
> Patrick Gono
>
> On Wed, 22 Jan 2020 at 14:39, Elham M.Goliaei <e.go... at gmail.com> wrote:
>
>> Thanks, can you guide me how I  can calculate T-dependent corrections of
>> the band edges (Eq. 4 and 5).
>>
>> All the best,
>> Elham
>>
>>
>>
>> On Tue, Jan 21, 2020 at 4:27 AM Patrick Gono <patri... at gmail.com>
>> wrote:
>>
>>> 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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