| Autor: |
Nguyen Thi BN; Institute of Physics, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Hanoi, Vietnam., Ha CV; Faculty of Physics, TNU-University of Education, Thai Nguyen, 250000, Vietnam., Thi Ha Lien N; Institute of Physics, Vietnam Academy of Science and Technology, 10 Dao Tan, Ba Dinh, Hanoi, Vietnam., Guerrero-Sanchez J; Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Apartado Postal 14, Ensenada, Baja California, Código Postal 22800, Mexico., Hoat DM; Institute of Theoretical and Applied Research, Duy Tan University, Ha Noi 100000, Vietnam. dominhhoat@duytan.edu.vn.; Faculty of Natural Sciences, Duy Tan University, Da Nang 550000, Vietnam. |
| Abstrakt: |
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 1 μ B . 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. |
