> On 28 Apr 2022, at 14:27, Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it> > wrote: > > > Dear Satya > > … > 4) Such a strongly polar surface in contact with a non-polar Si surface may > induce a huge interfacial charge transfer, even enhanced by delocalization > errors mentioned above, or can lead to significant shifts of band edges, > yielding a metallic character of the semiconductor junction.
BRAVO! The most relevant remark, IMHO. SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me > > HTH > Giuseppe > > Quoting Satyasiban Dash ph19d005 <ph19d...@smail.iitm.ac.in>: > >> Yes . Thank you for the clarification. I am trying to match (0001) surface. >> But I have observed upon relaxing ZnO loosing its symmetry and this may be >> due to the polar surfaces but experimentally we do observe a band gap. I >> have also tried dipole correction but results are same. But if I remove Si >> its giving a gap. Is there anyway to reproduce it with Si (001). >>> On Thu, 28 Apr, 2022, 4:55 pm Giovanni Cantele, < >>> giovanni.cant...@spin.cnr.it> wrote: >>> Dear Satya, >>> it is not that easy (at least for me) to provide an answer to your >>> question using the data you have provided. Maybe the output files (of scf >>> and bands) and a plot of your band structure might help to infer if there >>> is any issue in your calculation. >>> However, before wondering whether you get a metal whereas experiments >>> measure a gap, you should also check that you are simulating a system that >>> is as close as possible to the experimental one (in terms of thickness >>> and/or surface orientation of both ZnO and Si, and so on). As far as the >>> atomic positions are concerned, they look reasonable. It seems (if I’m not >>> wrong) that you are trying to match a Si(100) surface with a ZnO(0001) >>> surface, aren’t you? Is this what you expect? >>> Giovanni >>> -- >>> Giovanni Cantele, PhD >>> CNR-SPIN >>> c/o Dipartimento di Fisica >>> Universita' di Napoli "Federico II" >>> Complesso Universitario M. S. Angelo - Ed. 6 >>> Via Cintia, I-80126, Napoli, Italy >>> e-mail: giovanni.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it> >>> Phone: +39 081 676910 >>> Skype contact: giocan74 >>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >>> Web page: https://sites.google.com/view/giovanni-cantele/home >>> On 28 Apr 2022, at 07:09, Satyasiban Dash ph19d005 < >>> ph19d...@smail.iitm.ac.in> wrote: >>> Dear Users >>> I have been trying to calculate a heterostructure with a slab model. I >>> have followed most of the examples given in the forum and tried it still I >>> am getting a metallic band structure. I have used the K-path generation >>> tool provided in "material project" website to generate k-path. I have >>> given the scf and bands.in file as attached files. Please have a look. >>> Experimentally this system has a wide band gap. >>> Thanks. >>> Satya >>> Research Scholar >>> IIT Madras. >>> <scf.in><job576185.pw.in>_______________________________________________ >>> The Quantum ESPRESSO community stands by the Ukrainian >>> people and expresses its concerns about the devastating >>> effects that the Russian military offensive has on their >>> country and on the free and peaceful scientific, cultural, >>> and economic cooperation amongst peoples >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> _______________________________________________ >>> The Quantum ESPRESSO community stands by the Ukrainian >>> people and expresses its concerns about the devastating >>> effects that the Russian military offensive has on their >>> country and on the free and peaceful scientific, cultural, >>> and economic cooperation amongst peoples >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <giuseppe.matti...@ism.cnr.it> > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
