if a dipole layer develops at the interface (likely to occur when you
put together atoms with different charges and electro-negativity) a step
in the electrostatic potential would result... which directly shifts
your band-offset.
think of how you can modify the workfunction of a surface (which is the
band offset between the material and vacuum) by adsorbing polar
molecules or anything that create a dipole layer.
interface interminxg dependence in heterovalent junctions have been
studied extensively (among many others) by Maria Peressi. You may wont
to read some of her works starting with
1.
Band engineering at interfaces: theory and numerical experiments
By: Peressi, M; Binggeli, N; Baldereschi, A
JOURNAL OF PHYSICS D-APPLIED PHYSICS Volume: 31 Issue: 11 Pages:
1273-1299 Published: JUN 7 1998
2.
LOCAL INTERFACE COMPOSITION AND BAND DISCONTINUITIES IN HETEROVALENT
HETEROSTRUCTURES
By: NICOLINI, R; VANZETTI, L; MULA, G; et al.
PHYSICAL REVIEW LETTERS Volume: 72 Issue: 2 Pages: 294-297
Published: JAN 10 1994
3.
TUNING BAND OFFSETS AT SEMICONDUCTOR INTERFACES BY INTRALAYER DEPOSITION
By: PERESSI, M; BARONI, S; RESTA, R; et al.
PHYSICAL REVIEW B Volume: 43 Issue: 9 Pages: 7347-7351 Published:
MAR 15 1991
HTH
stefano
On 06/06/2016 12:37, Dae Kwang Jun wrote:
Dear Professor Gironcoli,
Thank you for your time. I do not think I understand the dependence of
the band offset in the interface. From what I understand, band offset
calculations are obtained from the average potential in the bulk
region and bulk band edges (or core levels). I have seen many journals
that state the interface structure is important, and I know they
should be. However, I do not know how the structure of the interface
affects the band offset if only the bulk band edges and bulk average
potetential are used to calculate it. Could you recommend me a
reference that explains this? Most references that I have found show
how defects and strain influence the band offset but do not explain why.
Thank you in advance,
Dae Kwang Jun
On Sun, Jun 5, 2016 at 5:21 PM, Stefano de Gironcoli
<[email protected] <mailto:[email protected]>> wrote:
... However in the case of band lineup between heterovalent
material band offset is strongly dependent on details of the
interface.. So I don't know how meaningful the calculation can be.
stefano
(sent from my phone)
> On 05 Jun 2016, at 10:17, Stefano de Gironcoli
<[email protected] <mailto:[email protected]>> wrote:
>
> I think one could use the electric field option putting a dipole
layer deep in the bulk of one of the two materials (maybe the
metal) and monitor when the macroscopic average of the
electrostatic potential is horizontal in the oxide to obtain the
electrostatic lineup.
>
> stefano
> (sent from my phone)
>
>> On 05 Jun 2016, at 07:29, Dae Kwang Jun <[email protected]
<mailto:[email protected]>> wrote:
>>
>> Dear all,
>>
>> I am trying to find the band offset between a polar metal oxide
and a metal. Is it possible to make a dipole correction without
any vacuum in the superlattice or supercell?
>>
>> Sincerely,
>>
>> Dae Kwang Jun
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>
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