Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films
The atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures und...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-05-01
|
| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/11/6/1412 |
| id |
doaj-a6aff66bfd594d5490ef5a6cae71764a |
|---|---|
| record_format |
Article |
| spelling |
doaj-a6aff66bfd594d5490ef5a6cae71764a2021-06-01T01:15:50ZengMDPI AGNanomaterials2079-49912021-05-01111412141210.3390/nano11061412Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin FilmsAnastasiia S. Kholtobina0Evgenia A. Kovaleva1Julia Melchakova2Sergey G. Ovchinnikov3Alexander A. Kuzubov4Materials Science and Engineering, Industrial Engineering & Management School, KTH Royal Institute of Technology, Brinellvågen 23, 11428 Stockholm, SwedenKirensky Institute of Physics, Federal Research Center KSC Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, 660036 Krasnoyarsk, RussiaFaculty of Physics, Tomsk State University, 36 Lenin Ave, 634050 Tomsk, RussiaKirensky Institute of Physics, Federal Research Center KSC Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, 660036 Krasnoyarsk, RussiaKirensky Institute of Physics, Federal Research Center KSC Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, 660036 Krasnoyarsk, RussiaThe atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed.https://www.mdpi.com/2079-4991/11/6/1412ZnOvanadium phosphidethin filmsnanocompositephotocatalystsdensity functional theory |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Anastasiia S. Kholtobina Evgenia A. Kovaleva Julia Melchakova Sergey G. Ovchinnikov Alexander A. Kuzubov |
| spellingShingle |
Anastasiia S. Kholtobina Evgenia A. Kovaleva Julia Melchakova Sergey G. Ovchinnikov Alexander A. Kuzubov Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films Nanomaterials ZnO vanadium phosphide thin films nanocomposite photocatalysts density functional theory |
| author_facet |
Anastasiia S. Kholtobina Evgenia A. Kovaleva Julia Melchakova Sergey G. Ovchinnikov Alexander A. Kuzubov |
| author_sort |
Anastasiia S. Kholtobina |
| title |
Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films |
| title_short |
Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films |
| title_full |
Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films |
| title_fullStr |
Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films |
| title_full_unstemmed |
Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films |
| title_sort |
theoretical investigation of the prospect to tailor zno electronic properties with vp thin films |
| publisher |
MDPI AG |
| series |
Nanomaterials |
| issn |
2079-4991 |
| publishDate |
2021-05-01 |
| description |
The atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed. |
| topic |
ZnO vanadium phosphide thin films nanocomposite photocatalysts density functional theory |
| url |
https://www.mdpi.com/2079-4991/11/6/1412 |
| work_keys_str_mv |
AT anastasiiaskholtobina theoreticalinvestigationoftheprospecttotailorznoelectronicpropertieswithvpthinfilms AT evgeniaakovaleva theoreticalinvestigationoftheprospecttotailorznoelectronicpropertieswithvpthinfilms AT juliamelchakova theoreticalinvestigationoftheprospecttotailorznoelectronicpropertieswithvpthinfilms AT sergeygovchinnikov theoreticalinvestigationoftheprospecttotailorznoelectronicpropertieswithvpthinfilms AT alexanderakuzubov theoreticalinvestigationoftheprospecttotailorznoelectronicpropertieswithvpthinfilms |
| _version_ |
1721412790761029632 |