Doping-mediated electronic and magnetic properties of graphene-like ionic NaX (X = F and Cl) monolayers


Por: Nguyen Thi B.N., Ha C.V., Thi Ha Lien N., Guerrero-Sanchez J., Hoat D.M.

Publicada: 1 ene 2023 Ahead of Print: 1 nov 2023
Resumen:
In this work, the stability, and electronic and magnetic properties of pristine and doped graphene-like ionic NaX (X = F and Cl) monolayers are explored using first-principles calculations. The good stability of NaF and NaCl monolayers is confirmed by phonon dispersion curves and ab initio molecular dynamics simulations. Electronic structure calculations show their insulator nature with large indirect band gaps of 5.43 (7.26) and 5.06 (6.32) eV as calculated with the PBE (HSE06) functional, respectively. In addition, their ionic character is also demonstrated. Furthermore, a doping approach is explored to functionalize NaX monolayers for spintronic applications. For such a goal, IIA- and VIA-group atoms are selected as dopants due to their dissimilar valence electronic configuration as compared with the host atoms. The results indicate the emergence of magnetic semiconductor nature with a total magnetic moment of 1µB. Herein, magnetic properties are produced mainly by the dopant atoms, which induce new middle-gap energy states around the Fermi level. Finally, the effects of codoping the NaF monolayer with Ca and O and NaCl with Ba and O are also examined. Adjacent Ca-O and Ba-O pairs preserve the non-magnetic nature. Further separating dopants leads to the emergence of magnetic semiconductor behavior, with lower magnetization than separate doping. This work introduces new ionic 2D materials for optoelectronic and spintronic applications, contributing to the research effort to find out new 2D multifunctional materials. © 2023 The Royal Society of Chemistry.

Filiaciones:
Nguyen Thi B.N.:
 Institute of Physics, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Hanoi, Viet Nam

Ha C.V.:
 Faculty of Physics, TNU-University of Education, Thai Nguyen, 250000, Viet Nam

Thi Ha Lien N.:
 Institute of Physics, Vietnam Academy of Science and Technology, 10 Dao Tan, Ba Dinh, Hanoi, Viet Nam

Guerrero-Sanchez J.:
 Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Apartado Postal 14, Ensenada, Baja California, Código Postal 22800, Mexico

Hoat D.M.:
 Institute of Theoretical and Applied Research, Duy Tan University, Ha Noi, 100000, Viet Nam

 Faculty of Natural Sciences, Duy Tan University, Da Nang, 550000, Viet Nam
ISSN: 14639076
Editorial
ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, Reino Unido
Tipo de documento: Article
Volumen: 25 Número: 47
Páginas: 32569-32577
WOS Id: 001107786300001
ID de PubMed: 37999640