利用VP薄膜定制ZnO电子特性前景的理论研究

Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films.

作者信息

Kholtobina Anastasiia S, Kovaleva Evgenia A, Melchakova Julia, Ovchinnikov Sergey G, Kuzubov Alexander A

机构信息

Materials Science and Engineering, Industrial Engineering & Management School, KTH Royal Institute of Technology, Brinellvågen 23, 11428 Stockholm, Sweden.

Kirensky Institute of Physics, Federal Research Center KSC Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, 660036 Krasnoyarsk, Russia.

出版信息

Nanomaterials (Basel). 2021 May 27;11(6):1412. doi: 10.3390/nano11061412.

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.