[CP2K-user] [CP2K:12802] Band alignment calculations

[Patrick Gono]

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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