ABSTRACT
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.
ABSTRACT
Recently, there have been publications on preparing hybrid materials between noble metal and semiconductor for applications in surface-enhanced Raman scattering (SERS) substrates to detect some toxic organic dyes. However, the use of cuprous oxide/silver (Cu2O/Ag) to measure the trace amounts of methyl orange (MO) has not been reported. Therefore, in this study, the trace level of MO in water solvent was determined using a SERS substrate based on Cu2O microcubes combined with silver nanoparticles (Ag NPs). Herein, a series of Cu2O/Agx (x= 1-5) hybrids with various Ag amounts was synthesized via a solvothermal method followed by a reduction process, and their SERS performance was studied in detail. X-ray diffraction (XRD) and scanning electron microscopy results confirmed that 10 nm Ag NPs were well dispersed on 200-500 nm Cu2O microcubes to form Cu2O/Ag heterojunctions. Using the as-prepared Cu2O and Cu2O/Agx as MO probe, the Cu2O/Ag5 nanocomposite showed the highest SERS activity of all samples with the limit of detection as low to 1 nM and the enhancement factor as high as 4 × 108. The logarithm of the SERS peak intensity at 1389 cm-1 increased linearly with the logarithm of the concentration of MO in the range from 1 nM to 0.1 mM.
