[Wien] how to increase the band gap with TB-MBJ or other potential

[Sanjay Pachori]

Sir,
I am calculating the electronic properties of organic-inorganic hybrid
halide perovskites materials. such as FAPbI3, FAPbBr3, FAPbCl3, FASnI3,
FASnBr3, FASnCl3.

the electronic properties of Pb based materials do have successfully
completed.
but I am not able to calculate Sn-based materials with proper bandgap.
so please help me with proper guidance.




On Thu, Aug 20, 2020 at 11:52 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Depending on the compound you are investigating, a "U" may help and a
> MBJ+U calculation may give a better gap.
>
> An alternative is to use   hybrid-DFT (expensive) or maybe only GGA+U or
> GGA+onsite-hybrids.
>
> But without knowing which compound you calculate, nobody knows.
>
> On 8/20/20 5:49 AM, Sanjay Pachori wrote:
> > Dear WIEN2K Users,
> > Greetings!
> > I am using WIEN2k_19.1. I have successfully completed SCF calculations
> > with PBE-sol potential functional.
> >
> > I got a bandgap 0.880 eV but this band gap is very small in our
> > considered material. then we apply a BJ potential (Eg =1.0107 eV) and
> > then after TB-MBJ, we get a 1.196 eV bandgap. but our required bandgap
> > is about 1.41 eV. So please suggest me how to increase the bandgap.
> >
> > Kindly tell me the solution.
> > Thanks and Regards
> >
> > Sanjay Pachori
> >
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 

Sanjay Pachori

Assistant Professor (Physics)
Jaipur National University

SIILAS Campus

Contact No. +91-9785459874

Jaipur- Rajasthan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200820/da10d567/attachment.htm>