Theoretical investigation of electronic and magnetic characteristics of ZnSe substituted and co-substituted with TM

Jafarova V. N., Rzayeva S. S., Eminova V. I., Hashimova N. N., Roy D., Scurtu I., ...daha çox

International Journal of Modern Physics B, vol.39, no.22, 2025 (SCI-Expanded, Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 39 Say: 22
  • Nəşr tarixi: 2025
  • Doi nömrəsi: 10.1142/s0217979225502017
  • jurnalın adı: International Journal of Modern Physics B
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, INSPEC, Metadex, zbMATH, Civil Engineering Abstracts
  • Açar sözlər: ferromagnetic, semi-metal, ZnSe:Cr, ZnSe:Cr,V, ZnSe:V
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Bəli

Qısa məlumat

The electronic properties and magnetism for CrxZn1-xSe and VxZn1-xSe (x=6.25; 12.5%) supercell structures containing 32 and 64 atoms, VyCrxZn1-x-ySe co-substituted supercell structures containing 32 atoms were studied using density functional perturbation theory. Electronic properties predicted the semi-metallic character for CrxZn1-xSe, VxZn1-xSe and VyCrxZn1-x-ySe. From calculations, it is observed that after the inclusion of the metal atoms into the crystal structure, the band bending characteristics are enhanced and more prominent. The obtained spin moments for VxZn1-xSe, CrxZn1-xSe compounds with 12.5 and 6.25% concentrations of impurities are 3 and 4μB, respectively. The co-substituting of vanadium of chromium metals in supercell structure increases the magnetization of VyCrxZn1-x-ySe system. The Curie temperatures are calculated for CrxZn1-xSe, VxZn1-xSe compounds. Our results predicted that CrxZn1-xSe, VxZn1-xSe and VyCrxZn1-x-ySe compounds are high Curie temperature diluted magnetic semiconductor materials for application in the production of Zn-based spintronic devices.